REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cmb_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXFRPQDDFT YLXPVHFGGG KFDPETLVTQ KATALSLSFE TERDLLENYI DATA SEQUENCE PEGFELLAPE VQVAFNKFTE INWLHGGQYN LINVAAPVRF HGKKDELDGA DATA SEQUENCE YTLVVWENKT APILGGREQT GIPKIYADIE DLHIVRPHFA TTVSYEGNTF DATA SEQUENCE LNXDFEATGS ITGRDLDALK SQFLTXNTLG WRYIPKVGAP GAELSQFVLY DATA SEQUENCE PQGXEVETAE VGKGSLKWTE LTPXQSPAQY YIVNSLASLP IKRVTQAVLV DATA SEQUENCE EGRAILRAXG ARVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 R N 5.804 125.673 120.500 -1.052 0.000 2.575 3 R HA 0.802 5.141 4.340 -0.002 0.000 0.293 3 R C -2.924 172.716 176.300 -1.099 0.000 0.983 3 R CA -1.694 53.911 56.100 -0.824 0.000 0.887 3 R CB 1.908 31.972 30.300 -0.393 0.000 1.184 3 R HN 0.532 nan 8.270 nan 0.000 0.445 4 P HA 0.167 nan 4.420 nan 0.000 0.271 4 P C -0.711 176.467 177.300 -0.203 0.000 1.218 4 P CA -0.129 62.725 63.100 -0.409 0.000 0.780 4 P CB 0.516 32.043 31.700 -0.289 0.000 0.901 5 Q N 1.206 120.975 119.800 -0.052 0.000 2.259 5 Q HA 0.066 4.405 4.340 -0.002 0.000 0.249 5 Q C 0.468 176.514 176.000 0.077 0.000 0.914 5 Q CA -0.416 55.308 55.803 -0.131 0.000 0.904 5 Q CB 0.812 29.196 28.738 -0.590 0.000 1.213 5 Q HN 0.381 nan 8.270 nan 0.000 0.428 6 D N 1.432 121.857 120.400 0.042 0.000 2.149 6 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 6 D C 0.729 177.112 176.300 0.137 0.000 0.990 6 D CA 1.383 55.431 54.000 0.079 0.000 0.839 6 D CB 0.188 41.011 40.800 0.038 0.000 0.948 6 D HN 0.574 nan 8.370 nan 0.000 0.460 7 D N -1.341 119.193 120.400 0.224 0.000 2.402 7 D HA -0.023 4.616 4.640 -0.002 0.000 0.216 7 D C -0.035 176.475 176.300 0.350 0.000 1.128 7 D CA -0.370 53.772 54.000 0.237 0.000 0.833 7 D CB -0.483 40.453 40.800 0.227 0.000 0.971 7 D HN 0.013 nan 8.370 nan 0.000 0.503 8 F N 2.017 122.002 119.950 0.058 0.000 2.377 8 F HA 0.425 4.951 4.527 -0.002 0.000 0.328 8 F C 1.206 176.937 175.800 -0.114 0.000 1.094 8 F CA -1.004 56.951 58.000 -0.075 0.000 1.093 8 F CB 1.629 40.499 39.000 -0.216 0.000 1.214 8 F HN -0.222 nan 8.300 nan 0.000 0.518 9 T N -0.319 114.134 114.554 -0.168 0.000 2.895 9 T HA 0.733 5.081 4.350 -0.002 0.000 0.283 9 T C -1.244 173.259 174.700 -0.329 0.000 1.014 9 T CA -0.507 61.533 62.100 -0.099 0.000 1.037 9 T CB 1.211 70.074 68.868 -0.009 0.000 1.006 9 T HN 0.359 nan 8.240 nan 0.000 0.468 10 Y N 0.203 120.571 120.300 0.114 0.000 2.581 10 Y HA 0.742 5.291 4.550 -0.002 0.000 0.345 10 Y C -0.257 175.676 175.900 0.054 0.000 1.036 10 Y CA -1.305 56.856 58.100 0.103 0.000 1.042 10 Y CB 2.045 40.580 38.460 0.125 0.000 1.289 10 Y HN 0.607 nan 8.280 nan 0.000 0.471 14 V N 1.382 121.024 119.914 -0.455 0.000 2.515 14 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 14 V C 2.389 178.063 176.094 -0.700 0.000 1.058 14 V CA 2.084 64.184 62.300 -0.333 0.000 1.064 14 V CB -1.082 30.568 31.823 -0.289 0.000 0.675 14 V HN 0.765 nan 8.190 nan 0.000 0.461 15 H N -2.356 116.158 119.070 -0.927 0.000 2.561 15 H HA -0.033 4.521 4.556 -0.002 0.000 0.278 15 H C 1.465 176.183 175.328 -1.016 0.000 1.014 15 H CA 0.846 55.852 56.048 -1.737 0.000 1.211 15 H CB -0.305 28.725 29.762 -1.220 0.000 1.365 15 H HN 0.452 nan 8.280 nan 0.000 0.594 16 F N 1.613 121.342 119.950 -0.368 0.000 2.660 16 F HA 0.371 4.897 4.527 -0.002 0.000 0.302 16 F C 1.463 177.310 175.800 0.078 0.000 1.103 16 F CA 0.523 58.488 58.000 -0.057 0.000 1.340 16 F CB 0.379 39.353 39.000 -0.042 0.000 1.048 16 F HN 0.486 nan 8.300 nan 0.000 0.551 17 G N -0.190 108.789 108.800 0.298 0.000 2.712 17 G HA2 0.309 4.268 3.960 -0.002 0.000 0.683 17 G HA3 0.309 4.268 3.960 -0.002 0.000 0.683 17 G C -0.144 175.035 174.900 0.465 0.000 1.320 17 G CA -0.651 44.743 45.100 0.490 0.000 0.847 17 G HN 0.713 nan 8.290 nan 0.000 0.553 18 G N -1.502 107.518 108.800 0.366 0.000 2.871 18 G HA2 1.021 4.980 3.960 -0.002 0.000 0.282 18 G HA3 1.021 4.980 3.960 -0.002 0.000 0.282 18 G C -0.078 174.795 174.900 -0.045 0.000 1.212 18 G CA 0.446 45.544 45.100 -0.004 0.000 0.812 18 G HN 2.124 nan 8.290 nan 0.000 0.547 19 G N -0.341 108.229 108.800 -0.383 0.000 2.591 19 G HA2 0.529 4.488 3.960 -0.002 0.000 0.306 19 G HA3 0.529 4.488 3.960 -0.002 0.000 0.306 19 G C -0.783 173.442 174.900 -1.124 0.000 1.334 19 G CA -0.636 44.088 45.100 -0.626 0.000 0.981 19 G HN 0.544 nan 8.290 nan 0.000 0.491 20 K N 1.452 120.978 120.400 -1.456 0.000 2.511 20 K HA 0.070 4.389 4.320 -0.002 0.000 0.280 20 K C -0.175 176.203 176.600 -0.369 0.000 1.008 20 K CA -0.375 55.340 56.287 -0.954 0.000 1.050 20 K CB -0.010 32.197 32.500 -0.488 0.000 0.889 20 K HN 0.280 nan 8.250 nan 0.000 0.484 21 F N 3.800 123.581 119.950 -0.281 0.000 2.529 21 F HA 0.181 4.707 4.527 -0.002 0.000 0.365 21 F C -0.091 175.638 175.800 -0.118 0.000 1.102 21 F CA 0.321 58.227 58.000 -0.156 0.000 1.271 21 F CB 0.566 39.519 39.000 -0.078 0.000 1.120 21 F HN 0.625 nan 8.300 nan 0.000 0.579 22 D N 8.185 128.047 120.400 -0.896 0.000 2.575 22 D HA 0.290 4.929 4.640 -0.002 0.000 0.250 22 D C -2.116 173.582 176.300 -1.003 0.000 1.279 22 D CA -2.126 51.436 54.000 -0.730 0.000 0.925 22 D CB 2.117 42.691 40.800 -0.377 0.000 1.261 22 D HN 0.232 nan 8.370 nan 0.000 0.567 23 P HA -0.005 nan 4.420 nan 0.000 0.230 23 P C 0.336 177.467 177.300 -0.282 0.000 1.158 23 P CA 0.573 63.352 63.100 -0.535 0.000 0.769 23 P CB 0.646 32.254 31.700 -0.154 0.000 0.807 24 E N -0.703 119.343 120.200 -0.256 0.000 2.569 24 E HA 0.116 4.465 4.350 -0.002 0.000 0.205 24 E C 0.049 176.555 176.600 -0.156 0.000 1.006 24 E CA -0.094 56.211 56.400 -0.157 0.000 0.985 24 E CB -0.437 29.197 29.700 -0.110 0.000 1.060 24 E HN 0.086 nan 8.360 nan 0.000 0.460 25 T N 1.778 116.203 114.554 -0.216 0.000 2.905 25 T HA 0.070 4.419 4.350 -0.002 0.000 0.299 25 T C 0.543 175.176 174.700 -0.111 0.000 1.024 25 T CA 0.657 62.654 62.100 -0.170 0.000 1.151 25 T CB 0.270 69.013 68.868 -0.208 0.000 0.987 25 T HN 0.053 nan 8.240 nan 0.000 0.535 26 L N 3.059 124.237 121.223 -0.074 0.000 2.342 26 L HA 0.629 4.968 4.340 -0.002 0.000 0.271 26 L C -0.350 176.514 176.870 -0.010 0.000 1.008 26 L CA -1.301 53.515 54.840 -0.039 0.000 0.818 26 L CB 1.957 43.997 42.059 -0.032 0.000 1.296 26 L HN 0.289 nan 8.230 nan 0.000 0.427 27 V N 0.961 120.878 119.914 0.004 0.000 2.347 27 V HA 0.470 4.589 4.120 -0.002 0.000 0.280 27 V C 0.123 176.224 176.094 0.012 0.000 1.021 27 V CA -0.347 61.987 62.300 0.057 0.000 0.847 27 V CB 1.524 33.367 31.823 0.034 0.000 0.990 27 V HN 0.905 nan 8.190 nan 0.000 0.444 28 T N 2.961 117.529 114.554 0.024 0.000 2.861 28 T HA 0.855 5.203 4.350 -0.002 0.000 0.287 28 T C -0.900 173.766 174.700 -0.057 0.000 1.003 28 T CA -0.731 61.349 62.100 -0.034 0.000 0.977 28 T CB 2.085 70.936 68.868 -0.028 0.000 0.996 28 T HN 0.799 nan 8.240 nan 0.000 0.448 29 Q N 0.886 120.624 119.800 -0.104 0.000 2.647 29 Q HA 0.424 4.763 4.340 -0.002 0.000 0.283 29 Q C -1.732 174.212 176.000 -0.092 0.000 0.943 29 Q CA -1.276 54.457 55.803 -0.118 0.000 0.813 29 Q CB 1.460 30.063 28.738 -0.224 0.000 1.477 29 Q HN 0.644 nan 8.270 nan 0.000 0.393 30 K N 0.378 120.750 120.400 -0.046 0.000 2.185 30 K HA 0.725 5.044 4.320 -0.002 0.000 0.271 30 K C -0.849 175.777 176.600 0.044 0.000 1.013 30 K CA -0.063 56.218 56.287 -0.009 0.000 0.943 30 K CB 1.445 33.947 32.500 0.003 0.000 0.998 30 K HN 0.639 nan 8.250 nan 0.000 0.468 31 A N 1.781 124.643 122.820 0.070 0.000 2.427 31 A HA 0.471 4.790 4.320 -0.002 0.000 0.298 31 A C -0.940 176.698 177.584 0.091 0.000 1.036 31 A CA -0.660 51.477 52.037 0.167 0.000 0.701 31 A CB 1.648 20.772 19.000 0.206 0.000 1.250 31 A HN 0.542 nan 8.150 nan 0.000 0.412 32 T N 1.490 116.081 114.554 0.062 0.000 2.807 32 T HA 0.735 5.084 4.350 -0.002 0.000 0.279 32 T C -0.290 174.418 174.700 0.012 0.000 0.993 32 T CA 0.075 62.200 62.100 0.042 0.000 0.970 32 T CB 1.553 70.464 68.868 0.072 0.000 0.950 32 T HN 1.459 nan 8.240 nan 0.000 0.441 33 A N 2.900 125.745 122.820 0.041 0.000 2.374 33 A HA 0.750 5.069 4.320 -0.002 0.000 0.305 33 A C -1.221 176.384 177.584 0.035 0.000 1.053 33 A CA -0.696 51.370 52.037 0.047 0.000 0.726 33 A CB 1.079 20.134 19.000 0.091 0.000 1.229 33 A HN 0.711 nan 8.150 nan 0.000 0.431 34 L N 2.799 124.069 121.223 0.079 0.000 2.264 34 L HA 0.663 5.002 4.340 -0.002 0.000 0.287 34 L C -0.028 176.830 176.870 -0.019 0.000 1.039 34 L CA 0.214 55.000 54.840 -0.090 0.000 0.829 34 L CB 1.181 43.160 42.059 -0.133 0.000 1.211 34 L HN 0.546 nan 8.230 nan 0.000 0.427 35 S N 6.210 121.896 115.700 -0.024 0.000 2.474 35 S HA 0.713 5.182 4.470 -0.002 0.000 0.321 35 S C -0.679 173.952 174.600 0.052 0.000 1.080 35 S CA -0.672 57.553 58.200 0.041 0.000 1.106 35 S CB 0.250 63.509 63.200 0.098 0.000 0.984 35 S HN 0.610 nan 8.310 nan 0.000 0.464 36 L N 3.328 124.596 121.223 0.076 0.000 2.322 36 L HA 0.701 5.040 4.340 -0.002 0.000 0.269 36 L C -0.095 176.853 176.870 0.129 0.000 1.012 36 L CA -0.850 54.063 54.840 0.121 0.000 0.815 36 L CB 2.237 44.388 42.059 0.153 0.000 1.295 36 L HN 0.522 nan 8.230 nan 0.000 0.438 37 S N 0.899 116.687 115.700 0.147 0.000 2.548 37 S HA 0.759 5.228 4.470 -0.002 0.000 0.286 37 S C -1.031 173.697 174.600 0.215 0.000 1.098 37 S CA -0.551 57.719 58.200 0.117 0.000 0.930 37 S CB 1.954 65.186 63.200 0.054 0.000 1.070 37 S HN 0.444 nan 8.310 nan 0.000 0.480 38 F N -0.082 119.928 119.950 0.101 0.000 2.565 38 F HA 0.686 5.212 4.527 -0.002 0.000 0.313 38 F C -0.374 175.482 175.800 0.093 0.000 1.091 38 F CA -1.018 57.043 58.000 0.102 0.000 0.915 38 F CB 0.964 40.038 39.000 0.123 0.000 1.208 38 F HN 0.539 nan 8.300 nan 0.000 0.453 39 E N 2.113 122.459 120.200 0.244 0.000 2.338 39 E HA 0.393 4.742 4.350 -0.002 0.000 0.272 39 E C -0.862 175.914 176.600 0.295 0.000 1.029 39 E CA -0.009 56.495 56.400 0.172 0.000 0.872 39 E CB 1.159 30.942 29.700 0.139 0.000 1.015 39 E HN 0.901 nan 8.360 nan 0.000 0.417 40 T N 2.369 117.034 114.554 0.185 0.000 2.591 40 T HA 0.219 4.568 4.350 -0.002 0.000 0.274 40 T C -1.292 173.486 174.700 0.131 0.000 0.945 40 T CA -0.716 61.521 62.100 0.229 0.000 1.087 40 T CB 1.065 70.115 68.868 0.304 0.000 1.416 40 T HN 0.370 nan 8.240 nan 0.000 0.514 41 E N 1.930 122.203 120.200 0.122 0.000 2.229 41 E HA 0.237 4.586 4.350 -0.002 0.000 0.283 41 E C 0.802 177.435 176.600 0.055 0.000 1.030 41 E CA -0.204 56.243 56.400 0.078 0.000 0.836 41 E CB 1.502 31.246 29.700 0.072 0.000 1.068 41 E HN 0.575 nan 8.360 nan 0.000 0.401 42 R N 3.165 123.687 120.500 0.036 0.000 2.081 42 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 42 R C 1.155 177.456 176.300 0.003 0.000 1.131 42 R CA 2.292 58.404 56.100 0.020 0.000 0.960 42 R CB 0.060 30.369 30.300 0.015 0.000 0.856 42 R HN 0.462 nan 8.270 nan 0.000 0.436 43 D N 0.698 121.097 120.400 -0.000 0.000 2.117 43 D HA -0.220 4.419 4.640 -0.002 0.000 0.197 43 D C 2.103 178.372 176.300 -0.052 0.000 0.987 43 D CA 1.399 55.386 54.000 -0.022 0.000 0.829 43 D CB -0.589 40.202 40.800 -0.014 0.000 0.961 43 D HN 0.387 nan 8.370 nan 0.000 0.460 44 L N -0.746 120.459 121.223 -0.029 0.000 2.056 44 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 44 L C 2.513 179.324 176.870 -0.099 0.000 1.078 44 L CA 0.495 55.303 54.840 -0.054 0.000 0.749 44 L CB -0.441 41.640 42.059 0.037 0.000 0.901 44 L HN 0.080 nan 8.230 nan 0.000 0.433 45 L N 0.140 121.365 121.223 0.003 0.000 2.141 45 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 45 L C 2.301 179.155 176.870 -0.027 0.000 1.094 45 L CA 1.668 56.546 54.840 0.064 0.000 0.763 45 L CB -0.578 41.523 42.059 0.069 0.000 0.908 45 L HN 0.213 nan 8.230 nan 0.000 0.437 46 E N -0.670 119.485 120.200 -0.076 0.000 2.268 46 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 46 E C 1.520 178.030 176.600 -0.150 0.000 0.995 46 E CA 0.721 57.073 56.400 -0.081 0.000 0.836 46 E CB -0.104 29.562 29.700 -0.056 0.000 0.763 46 E HN 0.557 nan 8.360 nan 0.000 0.491 47 N N 0.056 118.565 118.700 -0.319 0.000 2.364 47 N HA -0.139 4.600 4.740 -0.002 0.000 0.183 47 N C 0.631 175.897 175.510 -0.407 0.000 1.022 47 N CA 1.036 53.822 53.050 -0.439 0.000 0.883 47 N CB 0.013 38.098 38.487 -0.670 0.000 0.965 47 N HN 0.321 nan 8.380 nan 0.000 0.438 48 Y N -0.362 119.956 120.300 0.031 0.000 2.467 48 Y HA 0.342 4.891 4.550 -0.001 0.000 0.250 48 Y C 0.242 176.173 175.900 0.052 0.000 1.155 48 Y CA -0.719 57.415 58.100 0.058 0.000 1.249 48 Y CB 0.541 39.035 38.460 0.056 0.000 1.146 48 Y HN -0.143 nan 8.280 nan 0.000 0.524 49 I N 3.361 123.963 120.570 0.054 0.000 2.321 49 I HA 0.328 4.497 4.170 -0.002 0.000 0.291 49 I C -2.405 173.634 176.117 -0.130 0.000 0.998 49 I CA -3.087 58.133 61.300 -0.135 0.000 1.227 49 I CB 0.870 38.801 38.000 -0.114 0.000 1.368 49 I HN -0.108 nan 8.210 nan 0.000 0.466 50 P HA 0.163 nan 4.420 nan 0.000 0.274 50 P C -0.277 177.033 177.300 0.017 0.000 1.231 50 P CA -0.477 62.603 63.100 -0.033 0.000 0.790 50 P CB 0.530 32.197 31.700 -0.053 0.000 0.951 51 E N 0.693 120.912 120.200 0.031 0.000 2.502 51 E HA 0.201 4.550 4.350 -0.002 0.000 0.261 51 E C 1.052 177.641 176.600 -0.018 0.000 0.974 51 E CA 1.039 57.447 56.400 0.013 0.000 0.936 51 E CB -0.222 29.487 29.700 0.015 0.000 0.926 51 E HN 0.810 nan 8.360 nan 0.000 0.459 52 G N 2.554 111.305 108.800 -0.082 0.000 2.278 52 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.210 52 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.210 52 G C -0.170 174.505 174.900 -0.374 0.000 1.000 52 G CA -0.573 44.382 45.100 -0.241 0.000 0.635 52 G HN 0.397 nan 8.290 nan 0.000 0.495 53 F N 1.656 121.542 119.950 -0.107 0.000 2.450 53 F HA 0.666 5.192 4.527 -0.002 0.000 0.332 53 F C 0.452 176.226 175.800 -0.043 0.000 1.093 53 F CA -0.804 57.135 58.000 -0.102 0.000 1.003 53 F CB 1.804 40.649 39.000 -0.258 0.000 1.151 53 F HN 0.080 nan 8.300 nan 0.000 0.474 54 E N 3.118 123.431 120.200 0.188 0.000 2.156 54 E HA 0.338 4.687 4.350 -0.002 0.000 0.279 54 E C -1.326 175.330 176.600 0.094 0.000 0.965 54 E CA -1.099 55.389 56.400 0.146 0.000 0.789 54 E CB 1.388 31.233 29.700 0.241 0.000 1.098 54 E HN 0.592 nan 8.360 nan 0.000 0.397 55 L N 6.172 127.428 121.223 0.055 0.000 2.385 55 L HA 0.110 4.449 4.340 -0.002 0.000 0.281 55 L C 0.325 177.215 176.870 0.033 0.000 1.106 55 L CA 0.442 55.300 54.840 0.030 0.000 0.856 55 L CB 0.383 42.450 42.059 0.013 0.000 1.186 55 L HN 0.849 nan 8.230 nan 0.000 0.453 56 L N 4.930 126.171 121.223 0.030 0.000 2.109 56 L HA 0.218 4.557 4.340 -0.002 0.000 0.207 56 L C 0.858 177.740 176.870 0.021 0.000 1.086 56 L CA 0.843 55.700 54.840 0.029 0.000 0.760 56 L CB -0.308 41.766 42.059 0.025 0.000 0.910 56 L HN 0.827 nan 8.230 nan 0.000 0.437 57 A N -0.990 121.838 122.820 0.013 0.000 2.594 57 A HA 0.590 4.909 4.320 -0.002 0.000 0.295 57 A C -2.575 175.009 177.584 0.001 0.000 1.071 57 A CA -0.864 51.178 52.037 0.010 0.000 0.685 57 A CB 1.030 20.035 19.000 0.008 0.000 1.285 57 A HN -0.184 nan 8.150 nan 0.000 0.405 58 P HA 0.246 nan 4.420 nan 0.000 0.231 58 P C -0.800 176.485 177.300 -0.025 0.000 1.811 58 P CA 0.402 63.504 63.100 0.003 0.000 1.051 58 P CB 0.064 31.779 31.700 0.025 0.000 1.951 59 E N 1.524 121.682 120.200 -0.069 0.000 2.292 59 E HA 0.419 4.768 4.350 -0.002 0.000 0.272 59 E C -1.645 174.810 176.600 -0.242 0.000 0.881 59 E CA -0.985 55.329 56.400 -0.143 0.000 0.754 59 E CB 2.240 31.895 29.700 -0.075 0.000 1.201 59 E HN -0.097 nan 8.360 nan 0.000 0.425 60 V N 3.944 123.546 119.914 -0.519 0.000 2.448 60 V HA 0.295 4.414 4.120 -0.002 0.000 0.295 60 V C -0.537 175.340 176.094 -0.361 0.000 1.025 60 V CA -0.760 61.221 62.300 -0.531 0.000 0.859 60 V CB 1.530 32.828 31.823 -0.874 0.000 0.988 60 V HN 0.702 nan 8.190 nan 0.000 0.431 61 Q N 3.268 122.990 119.800 -0.130 0.000 2.271 61 Q HA 0.709 5.048 4.340 -0.002 0.000 0.258 61 Q C -1.191 174.852 176.000 0.072 0.000 0.936 61 Q CA -0.626 55.162 55.803 -0.026 0.000 0.909 61 Q CB 2.527 31.238 28.738 -0.044 0.000 1.253 61 Q HN 0.571 nan 8.270 nan 0.000 0.440 62 V N 1.460 121.462 119.914 0.147 0.000 2.409 62 V HA 0.753 4.872 4.120 -0.002 0.000 0.290 62 V C -0.780 175.393 176.094 0.132 0.000 1.017 62 V CA -0.683 61.743 62.300 0.209 0.000 0.841 62 V CB 1.414 33.437 31.823 0.333 0.000 1.003 62 V HN 0.835 nan 8.190 nan 0.000 0.426 63 A N 4.531 127.413 122.820 0.102 0.000 2.393 63 A HA 0.839 5.158 4.320 -0.002 0.000 0.306 63 A C -1.129 176.502 177.584 0.079 0.000 1.050 63 A CA -0.535 51.544 52.037 0.070 0.000 0.724 63 A CB 1.304 20.308 19.000 0.006 0.000 1.248 63 A HN 0.827 nan 8.150 nan 0.000 0.424 64 F N 3.406 123.326 119.950 -0.050 0.000 2.427 64 F HA 0.449 4.974 4.527 -0.002 0.000 0.352 64 F C -0.033 175.694 175.800 -0.122 0.000 1.100 64 F CA 0.035 57.986 58.000 -0.082 0.000 1.191 64 F CB 0.606 39.553 39.000 -0.088 0.000 1.128 64 F HN 0.601 nan 8.300 nan 0.000 0.533 65 N N 5.252 123.378 118.700 -0.956 0.000 2.229 65 N HA 0.251 4.990 4.740 -0.002 0.000 0.298 65 N C -1.788 172.864 175.510 -1.431 0.000 1.114 65 N CA -0.997 51.458 53.050 -0.993 0.000 0.776 65 N CB 2.596 40.603 38.487 -0.799 0.000 1.501 65 N HN 0.550 nan 8.380 nan 0.000 0.474 66 K N 2.040 121.852 120.400 -0.979 0.000 2.323 66 K HA 0.432 4.751 4.320 -0.002 0.000 0.259 66 K C -1.530 174.820 176.600 -0.417 0.000 0.947 66 K CA -0.437 55.451 56.287 -0.665 0.000 0.819 66 K CB 0.725 33.093 32.500 -0.220 0.000 1.109 66 K HN 0.234 nan 8.250 nan 0.000 0.429 67 F N 2.069 121.788 119.950 -0.385 0.000 2.443 67 F HA 0.415 4.941 4.527 -0.002 0.000 0.335 67 F C 0.553 176.202 175.800 -0.251 0.000 1.104 67 F CA -0.717 57.076 58.000 -0.345 0.000 1.013 67 F CB 1.874 40.556 39.000 -0.530 0.000 1.136 67 F HN 0.532 nan 8.300 nan 0.000 0.470 68 T N -1.972 112.606 114.554 0.040 0.000 2.901 68 T HA 0.483 4.832 4.350 -0.002 0.000 0.293 68 T C -0.478 174.210 174.700 -0.020 0.000 1.084 68 T CA -1.008 61.091 62.100 -0.002 0.000 1.008 68 T CB 1.992 70.862 68.868 0.003 0.000 1.170 68 T HN 0.674 nan 8.240 nan 0.000 0.509 69 E N 0.090 120.274 120.200 -0.027 0.000 2.476 69 E HA -0.162 4.187 4.350 -0.002 0.000 0.251 69 E C -0.455 176.108 176.600 -0.061 0.000 1.130 69 E CA 0.200 56.578 56.400 -0.037 0.000 0.736 69 E CB -1.693 27.992 29.700 -0.025 0.000 1.298 69 E HN 0.669 nan 8.360 nan 0.000 0.400 70 I N 2.059 122.575 120.570 -0.089 0.000 2.496 70 I HA -0.041 4.128 4.170 -0.002 0.000 0.285 70 I C 2.035 178.052 176.117 -0.167 0.000 1.080 70 I CA -0.214 61.008 61.300 -0.131 0.000 1.404 70 I CB 0.425 38.307 38.000 -0.197 0.000 1.403 70 I HN 0.190 nan 8.210 nan 0.000 0.539 71 N N 8.545 127.186 118.700 -0.098 0.000 2.058 71 N HA -0.231 4.508 4.740 -0.002 0.000 0.191 71 N C 1.599 176.986 175.510 -0.204 0.000 1.037 71 N CA 1.699 54.679 53.050 -0.117 0.000 0.848 71 N CB -0.500 37.964 38.487 -0.038 0.000 1.021 71 N HN 0.882 nan 8.380 nan 0.000 0.422 72 W N 0.658 121.868 121.300 -0.150 0.000 2.699 72 W HA 0.196 4.855 4.660 -0.002 0.000 0.249 72 W C 0.393 176.876 176.519 -0.061 0.000 1.280 72 W CA -0.132 57.134 57.345 -0.132 0.000 1.345 72 W CB -0.595 28.839 29.460 -0.043 0.000 1.128 72 W HN -0.029 nan 8.180 nan 0.000 0.642 73 L N 1.686 122.492 121.223 -0.695 0.000 2.872 73 L HA 0.197 4.536 4.340 -0.002 0.000 0.245 73 L C 0.474 177.259 176.870 -0.142 0.000 1.211 73 L CA -0.307 54.237 54.840 -0.493 0.000 1.013 73 L CB -1.136 40.531 42.059 -0.652 0.000 1.326 73 L HN 0.026 nan 8.230 nan 0.000 0.525 74 H N 0.594 119.586 119.070 -0.131 0.000 2.557 74 H HA -0.208 4.347 4.556 -0.002 0.000 0.319 74 H C 1.403 176.692 175.328 -0.065 0.000 1.102 74 H CA 0.792 56.800 56.048 -0.066 0.000 1.126 74 H CB -1.181 28.556 29.762 -0.041 0.000 1.498 74 H HN 0.687 nan 8.280 nan 0.000 0.411 75 G N -1.666 107.110 108.800 -0.040 0.000 2.157 75 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 75 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 75 G C 0.838 175.719 174.900 -0.032 0.000 0.979 75 G CA 0.501 45.583 45.100 -0.030 0.000 0.650 75 G HN 0.914 nan 8.290 nan 0.000 0.529 76 G N -0.668 108.099 108.800 -0.054 0.000 2.553 76 G HA2 0.667 4.626 3.960 -0.002 0.000 0.278 76 G HA3 0.667 4.626 3.960 -0.002 0.000 0.278 76 G C 0.050 174.937 174.900 -0.022 0.000 1.349 76 G CA 0.554 45.633 45.100 -0.035 0.000 1.037 76 G HN 1.373 nan 8.290 nan 0.000 0.508 77 Q N -2.102 117.716 119.800 0.030 0.000 2.482 77 Q HA 0.649 4.988 4.340 -0.002 0.000 0.286 77 Q C -1.746 174.357 176.000 0.172 0.000 1.007 77 Q CA -1.124 54.708 55.803 0.048 0.000 0.801 77 Q CB 2.295 31.043 28.738 0.015 0.000 1.455 77 Q HN 0.957 nan 8.270 nan 0.000 0.398 78 Y N -1.525 118.780 120.300 0.009 0.000 2.677 78 Y HA 0.647 5.196 4.550 -0.002 0.000 0.334 78 Y C -1.970 173.847 175.900 -0.139 0.000 1.196 78 Y CA -1.172 56.915 58.100 -0.022 0.000 1.059 78 Y CB 1.130 39.603 38.460 0.022 0.000 1.315 78 Y HN 0.675 nan 8.280 nan 0.000 0.455 79 N N 1.321 120.027 118.700 0.010 0.000 2.384 79 N HA 0.752 5.491 4.740 -0.002 0.000 0.301 79 N C -1.486 173.957 175.510 -0.112 0.000 1.133 79 N CA -0.531 52.377 53.050 -0.237 0.000 0.853 79 N CB 2.245 40.678 38.487 -0.089 0.000 1.241 79 N HN 0.844 nan 8.380 nan 0.000 0.502 80 L N -1.908 119.120 121.223 -0.325 0.000 2.469 80 L HA 0.724 5.063 4.340 -0.002 0.000 0.256 80 L C -1.507 175.303 176.870 -0.099 0.000 1.006 80 L CA -0.789 53.985 54.840 -0.110 0.000 0.832 80 L CB 1.543 43.572 42.059 -0.050 0.000 1.421 80 L HN 0.228 nan 8.230 nan 0.000 0.410 81 I N 2.288 122.924 120.570 0.110 0.000 2.410 81 I HA 0.419 4.588 4.170 -0.002 0.000 0.286 81 I C -0.837 175.402 176.117 0.203 0.000 1.009 81 I CA -0.270 61.143 61.300 0.189 0.000 1.111 81 I CB 1.271 39.492 38.000 0.368 0.000 1.262 81 I HN 0.874 nan 8.210 nan 0.000 0.443 82 N N 5.751 124.519 118.700 0.112 0.000 2.419 82 N HA 0.555 5.294 4.740 -0.002 0.000 0.277 82 N C -1.317 174.252 175.510 0.097 0.000 1.006 82 N CA -0.271 52.815 53.050 0.061 0.000 0.923 82 N CB 1.443 39.928 38.487 -0.004 0.000 1.140 82 N HN 0.291 nan 8.380 nan 0.000 0.488 83 V N 2.041 121.996 119.914 0.069 0.000 2.443 83 V HA 0.898 5.016 4.120 -0.002 0.000 0.293 83 V C -0.276 175.805 176.094 -0.021 0.000 1.021 83 V CA -0.718 61.636 62.300 0.090 0.000 0.848 83 V CB 0.531 32.464 31.823 0.184 0.000 0.998 83 V HN 0.879 nan 8.190 nan 0.000 0.424 84 A N 3.763 126.568 122.820 -0.025 0.000 2.594 84 A HA 1.054 5.373 4.320 -0.002 0.000 0.291 84 A C -0.772 176.782 177.584 -0.049 0.000 1.105 84 A CA -0.249 51.748 52.037 -0.068 0.000 0.694 84 A CB 2.074 21.019 19.000 -0.092 0.000 1.291 84 A HN 1.579 nan 8.150 nan 0.000 0.410 85 A N 1.007 123.810 122.820 -0.028 0.000 2.435 85 A HA 0.921 5.240 4.320 -0.002 0.000 0.304 85 A C -3.122 174.455 177.584 -0.012 0.000 1.064 85 A CA -1.793 50.233 52.037 -0.019 0.000 0.727 85 A CB 1.566 20.576 19.000 0.016 0.000 1.284 85 A HN 0.517 nan 8.150 nan 0.000 0.415 86 P HA 0.413 nan 4.420 nan 0.000 0.282 86 P C -0.428 176.878 177.300 0.010 0.000 1.262 86 P CA 0.038 63.135 63.100 -0.006 0.000 0.773 86 P CB 1.090 32.785 31.700 -0.009 0.000 0.879 87 V N 1.290 121.220 119.914 0.026 0.000 3.130 87 V HA 0.718 4.837 4.120 -0.002 0.000 0.310 87 V C -0.604 175.543 176.094 0.089 0.000 1.158 87 V CA -1.412 60.926 62.300 0.063 0.000 1.029 87 V CB 2.569 34.427 31.823 0.057 0.000 1.057 87 V HN 0.475 nan 8.190 nan 0.000 0.436 88 R N 1.640 122.188 120.500 0.081 0.000 2.494 88 R HA 0.610 4.949 4.340 -0.002 0.000 0.305 88 R C -1.927 174.315 176.300 -0.096 0.000 0.959 88 R CA -0.631 55.443 56.100 -0.044 0.000 0.864 88 R CB 1.674 31.872 30.300 -0.170 0.000 1.159 88 R HN 0.820 nan 8.270 nan 0.000 0.446 89 F N 4.935 124.719 119.950 -0.278 0.000 2.391 89 F HA 0.322 4.848 4.527 -0.001 0.000 0.359 89 F C -0.535 174.970 175.800 -0.491 0.000 1.122 89 F CA -0.595 57.132 58.000 -0.455 0.000 1.120 89 F CB 0.690 39.474 39.000 -0.361 0.000 1.142 89 F HN 0.553 nan 8.300 nan 0.000 0.483 90 H N 5.704 124.315 119.070 -0.766 0.000 2.638 90 H HA 0.297 4.852 4.556 -0.001 0.000 0.242 90 H C 0.616 175.369 175.328 -0.960 0.000 1.610 90 H CA -0.179 55.486 56.048 -0.639 0.000 1.275 90 H CB 0.221 29.756 29.762 -0.379 0.000 1.583 90 H HN 0.795 nan 8.280 nan 0.000 0.556 91 G N 0.231 108.399 108.800 -1.052 0.000 2.504 91 G HA2 0.067 4.026 3.960 -0.002 0.000 0.288 91 G HA3 0.067 4.026 3.960 -0.002 0.000 0.288 91 G C 0.875 175.596 174.900 -0.298 0.000 1.182 91 G CA -0.598 43.987 45.100 -0.858 0.000 0.894 91 G HN 0.251 nan 8.290 nan 0.000 0.521 92 K N 0.320 120.629 120.400 -0.152 0.000 2.296 92 K HA 0.170 4.489 4.320 -0.002 0.000 0.200 92 K C 2.489 179.069 176.600 -0.033 0.000 1.048 92 K CA 1.773 58.016 56.287 -0.074 0.000 0.966 92 K CB 0.175 32.653 32.500 -0.038 0.000 0.754 92 K HN 0.766 nan 8.250 nan 0.000 0.466 93 K N 0.276 120.676 120.400 0.000 0.000 2.410 93 K HA 0.144 4.463 4.320 -0.002 0.000 0.204 93 K C 0.408 177.036 176.600 0.048 0.000 1.268 93 K CA 0.623 56.928 56.287 0.031 0.000 0.896 93 K CB 0.183 32.716 32.500 0.056 0.000 1.401 93 K HN 0.301 nan 8.250 nan 0.000 0.479 94 D N 1.117 121.583 120.400 0.110 0.000 2.177 94 D HA 0.355 4.994 4.640 -0.002 0.000 0.247 94 D C -1.086 175.284 176.300 0.117 0.000 1.063 94 D CA -0.122 53.974 54.000 0.159 0.000 0.867 94 D CB 1.740 42.699 40.800 0.265 0.000 1.168 94 D HN 0.414 nan 8.370 nan 0.000 0.445 95 E N 1.683 121.930 120.200 0.079 0.000 2.255 95 E HA 0.422 4.771 4.350 -0.002 0.000 0.256 95 E C -0.975 175.653 176.600 0.047 0.000 0.887 95 E CA -0.648 55.763 56.400 0.018 0.000 0.782 95 E CB 1.586 31.274 29.700 -0.020 0.000 1.214 95 E HN 0.283 nan 8.360 nan 0.000 0.417 96 L N -0.436 120.826 121.223 0.065 0.000 2.775 96 L HA 0.666 5.005 4.340 -0.002 0.000 0.263 96 L C -1.323 175.583 176.870 0.059 0.000 1.017 96 L CA -1.053 53.825 54.840 0.064 0.000 0.891 96 L CB 1.437 43.550 42.059 0.089 0.000 1.482 96 L HN 0.049 nan 8.230 nan 0.000 0.410 97 D N -0.193 120.234 120.400 0.046 0.000 2.252 97 D HA 0.867 5.505 4.640 -0.002 0.000 0.245 97 D C 0.071 176.402 176.300 0.052 0.000 1.009 97 D CA 0.379 54.406 54.000 0.046 0.000 0.870 97 D CB 2.084 42.898 40.800 0.024 0.000 1.251 97 D HN 1.070 nan 8.370 nan 0.000 0.460 98 G N -0.854 107.978 108.800 0.053 0.000 2.500 98 G HA2 0.593 4.552 3.960 -0.002 0.000 0.299 98 G HA3 0.593 4.552 3.960 -0.002 0.000 0.299 98 G C -1.786 173.117 174.900 0.006 0.000 1.242 98 G CA -0.369 44.747 45.100 0.028 0.000 0.859 98 G HN 0.523 nan 8.290 nan 0.000 0.481 99 A N -0.666 122.140 122.820 -0.023 0.000 2.273 99 A HA 0.619 4.938 4.320 -0.002 0.000 0.315 99 A C -1.214 176.319 177.584 -0.084 0.000 1.256 99 A CA -0.511 51.496 52.037 -0.050 0.000 0.851 99 A CB 0.677 19.632 19.000 -0.074 0.000 1.172 99 A HN 1.208 nan 8.150 nan 0.000 0.508 100 Y N 3.093 123.262 120.300 -0.217 0.000 2.587 100 Y HA 0.262 4.811 4.550 -0.001 0.000 0.344 100 Y C 0.508 176.295 175.900 -0.188 0.000 1.061 100 Y CA 0.380 58.283 58.100 -0.329 0.000 1.370 100 Y CB 0.365 38.519 38.460 -0.511 0.000 1.163 100 Y HN 0.611 nan 8.280 nan 0.000 0.527 101 T N 8.406 122.514 114.554 -0.743 0.000 2.769 101 T HA 0.126 4.475 4.350 -0.002 0.000 0.293 101 T C 1.506 175.825 174.700 -0.634 0.000 0.931 101 T CA -0.116 61.674 62.100 -0.517 0.000 1.139 101 T CB 0.391 69.053 68.868 -0.343 0.000 0.881 101 T HN 0.743 nan 8.240 nan 0.000 0.532 102 L N 3.839 124.864 121.223 -0.331 0.000 2.102 102 L HA 0.308 4.647 4.340 -0.002 0.000 0.202 102 L C 0.802 177.518 176.870 -0.257 0.000 1.076 102 L CA 0.506 55.221 54.840 -0.209 0.000 0.761 102 L CB 0.103 42.104 42.059 -0.096 0.000 0.921 102 L HN 0.410 nan 8.230 nan 0.000 0.444 103 V N -0.854 118.890 119.914 -0.284 0.000 3.108 103 V HA 0.393 4.512 4.120 -0.002 0.000 0.287 103 V C -1.761 174.118 176.094 -0.359 0.000 1.436 103 V CA -0.737 61.310 62.300 -0.423 0.000 1.001 103 V CB 2.490 33.902 31.823 -0.685 0.000 1.141 103 V HN -0.291 nan 8.190 nan 0.000 0.443 104 V N 5.070 124.764 119.914 -0.367 0.000 2.531 104 V HA 0.550 4.669 4.120 -0.002 0.000 0.301 104 V C -0.770 175.182 176.094 -0.237 0.000 1.034 104 V CA -0.635 61.554 62.300 -0.184 0.000 0.865 104 V CB 2.107 33.889 31.823 -0.069 0.000 0.995 104 V HN 0.828 nan 8.190 nan 0.000 0.424 105 W N 3.051 124.394 121.300 0.072 0.000 2.351 105 W HA 0.587 5.245 4.660 -0.002 0.000 0.311 105 W C 0.175 176.707 176.519 0.021 0.000 1.168 105 W CA -0.415 56.975 57.345 0.074 0.000 1.200 105 W CB 1.451 31.006 29.460 0.158 0.000 1.221 105 W HN 0.607 nan 8.180 nan 0.000 0.519 106 E N 1.334 121.645 120.200 0.184 0.000 2.343 106 E HA 0.071 4.420 4.350 -0.002 0.000 0.270 106 E C 0.577 177.132 176.600 -0.074 0.000 0.895 106 E CA -0.583 55.873 56.400 0.093 0.000 0.767 106 E CB 1.613 31.359 29.700 0.077 0.000 1.248 106 E HN 0.288 nan 8.360 nan 0.000 0.440 107 N N 1.933 120.601 118.700 -0.054 0.000 2.238 107 N HA 0.059 4.798 4.740 -0.002 0.000 0.222 107 N C -0.618 175.002 175.510 0.182 0.000 1.133 107 N CA -0.074 52.891 53.050 -0.141 0.000 0.854 107 N CB 0.472 38.922 38.487 -0.062 0.000 1.041 107 N HN 0.259 nan 8.380 nan 0.000 0.510 108 K N -0.881 119.612 120.400 0.156 0.000 2.501 108 K HA 0.344 4.663 4.320 -0.002 0.000 0.252 108 K C -0.181 176.478 176.600 0.099 0.000 0.934 108 K CA -0.432 55.927 56.287 0.121 0.000 0.797 108 K CB 1.508 33.992 32.500 -0.028 0.000 1.270 108 K HN -0.179 nan 8.250 nan 0.000 0.431 109 T N 1.455 116.076 114.554 0.112 0.000 2.942 109 T HA -0.047 4.302 4.350 -0.002 0.000 0.265 109 T C 1.668 176.407 174.700 0.065 0.000 1.062 109 T CA 1.256 63.415 62.100 0.097 0.000 1.139 109 T CB -0.059 68.843 68.868 0.057 0.000 0.883 109 T HN 0.691 nan 8.240 nan 0.000 0.468 110 A N 2.681 125.536 122.820 0.058 0.000 1.873 110 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 110 A C 0.257 177.961 177.584 0.201 0.000 1.193 110 A CA 1.520 53.640 52.037 0.137 0.000 0.629 110 A CB -1.567 17.529 19.000 0.162 0.000 0.826 110 A HN 0.416 nan 8.150 nan 0.000 0.447 111 P HA -0.002 nan 4.420 nan 0.000 0.229 111 P C 1.398 178.725 177.300 0.045 0.000 1.160 111 P CA 0.614 63.789 63.100 0.125 0.000 0.777 111 P CB -0.107 31.494 31.700 -0.165 0.000 0.814 112 I N -0.493 120.095 120.570 0.031 0.000 2.202 112 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 112 I C 2.556 178.698 176.117 0.041 0.000 1.091 112 I CA 1.173 62.499 61.300 0.042 0.000 1.368 112 I CB -0.560 37.485 38.000 0.076 0.000 1.058 112 I HN -0.137 nan 8.210 nan 0.000 0.410 113 L N 0.318 121.573 121.223 0.053 0.000 2.017 113 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 113 L C 2.704 179.591 176.870 0.028 0.000 1.073 113 L CA 1.751 56.618 54.840 0.045 0.000 0.745 113 L CB -1.274 40.820 42.059 0.058 0.000 0.894 113 L HN 0.315 nan 8.230 nan 0.000 0.432 114 G N -0.362 108.450 108.800 0.019 0.000 2.421 114 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 114 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 114 G C 1.582 176.468 174.900 -0.024 0.000 1.171 114 G CA 0.724 45.800 45.100 -0.039 0.000 0.775 114 G HN 0.481 nan 8.290 nan 0.000 0.543 115 G N 0.534 109.337 108.800 0.005 0.000 2.421 115 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.216 115 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.216 115 G C 1.978 176.897 174.900 0.031 0.000 1.171 115 G CA 0.895 46.016 45.100 0.035 0.000 0.775 115 G HN 0.446 nan 8.290 nan 0.000 0.543 116 R N 0.213 120.724 120.500 0.019 0.000 2.066 116 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 116 R C 2.530 178.843 176.300 0.022 0.000 1.131 116 R CA 1.465 57.573 56.100 0.014 0.000 0.955 116 R CB -0.246 30.057 30.300 0.006 0.000 0.851 116 R HN 0.408 nan 8.270 nan 0.000 0.432 117 E N 0.073 120.284 120.200 0.018 0.000 2.299 117 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 117 E C 1.927 178.536 176.600 0.014 0.000 0.998 117 E CA 0.565 56.976 56.400 0.018 0.000 0.851 117 E CB 0.296 30.008 29.700 0.020 0.000 0.795 117 E HN 0.376 nan 8.360 nan 0.000 0.492 118 Q N -0.517 119.285 119.800 0.004 0.000 2.297 118 Q HA -0.005 4.334 4.340 -0.002 0.000 0.203 118 Q C 1.372 177.366 176.000 -0.011 0.000 0.931 118 Q CA 1.506 57.299 55.803 -0.016 0.000 0.885 118 Q CB 0.764 29.471 28.738 -0.051 0.000 0.991 118 Q HN 0.244 nan 8.270 nan 0.000 0.498 119 T N -5.532 109.035 114.554 0.022 0.000 3.130 119 T HA 0.317 4.666 4.350 -0.002 0.000 0.288 119 T C 0.988 175.743 174.700 0.090 0.000 0.936 119 T CA 0.204 62.334 62.100 0.051 0.000 0.897 119 T CB 1.007 69.934 68.868 0.098 0.000 1.178 119 T HN 0.294 nan 8.240 nan 0.000 0.543 120 G N 2.353 111.200 108.800 0.080 0.000 2.198 120 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.260 120 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.260 120 G C -0.047 174.899 174.900 0.076 0.000 1.025 120 G CA 0.014 45.176 45.100 0.103 0.000 0.769 120 G HN 0.588 nan 8.290 nan 0.000 0.507 121 I N 1.388 121.984 120.570 0.043 0.000 2.371 121 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 121 I C -1.717 174.370 176.117 -0.051 0.000 1.028 121 I CA -2.790 58.506 61.300 -0.006 0.000 1.345 121 I CB 1.085 39.093 38.000 0.014 0.000 1.407 121 I HN -0.069 nan 8.210 nan 0.000 0.501 122 P HA 0.179 nan 4.420 nan 0.000 0.225 122 P C -0.532 176.658 177.300 -0.182 0.000 1.830 122 P CA -0.463 62.549 63.100 -0.147 0.000 1.051 122 P CB -0.063 31.522 31.700 -0.192 0.000 1.929 123 K N 3.456 123.786 120.400 -0.117 0.000 2.298 123 K HA 0.456 4.775 4.320 -0.002 0.000 0.280 123 K C 0.765 177.306 176.600 -0.098 0.000 1.032 123 K CA -0.409 55.816 56.287 -0.103 0.000 0.958 123 K CB 1.098 33.584 32.500 -0.023 0.000 0.978 123 K HN 0.427 nan 8.250 nan 0.000 0.472 124 I N -1.339 119.157 120.570 -0.123 0.000 3.095 124 I HA 0.367 4.536 4.170 -0.002 0.000 0.310 124 I C -1.179 175.051 176.117 0.189 0.000 1.196 124 I CA -1.407 59.883 61.300 -0.016 0.000 0.985 124 I CB 1.501 39.417 38.000 -0.140 0.000 1.250 124 I HN 0.449 nan 8.210 nan 0.000 0.446 125 Y N 2.748 123.193 120.300 0.242 0.000 2.299 125 Y HA 0.755 5.304 4.550 -0.002 0.000 0.326 125 Y C -0.146 176.099 175.900 0.574 0.000 1.164 125 Y CA 0.124 58.430 58.100 0.343 0.000 1.234 125 Y CB 1.289 39.896 38.460 0.245 0.000 1.219 125 Y HN 0.901 nan 8.280 nan 0.000 0.497 126 A N 4.574 127.238 122.820 -0.259 0.000 2.587 126 A HA 0.413 4.732 4.320 -0.002 0.000 0.293 126 A C -1.661 175.600 177.584 -0.538 0.000 1.087 126 A CA -1.015 50.956 52.037 -0.109 0.000 0.692 126 A CB 1.097 20.174 19.000 0.127 0.000 1.291 126 A HN 0.695 nan 8.150 nan 0.000 0.407 127 D N 0.989 121.284 120.400 -0.176 0.000 2.308 127 D HA 0.465 5.104 4.640 -0.002 0.000 0.251 127 D C -0.681 175.548 176.300 -0.118 0.000 1.127 127 D CA 0.822 54.758 54.000 -0.106 0.000 0.876 127 D CB 1.103 41.907 40.800 0.006 0.000 1.176 127 D HN 0.386 nan 8.370 nan 0.000 0.446 128 I N 2.240 122.769 120.570 -0.068 0.000 2.497 128 I HA 0.040 4.209 4.170 -0.002 0.000 0.284 128 I C 0.267 176.417 176.117 0.056 0.000 1.060 128 I CA -0.805 60.482 61.300 -0.023 0.000 1.071 128 I CB 1.926 39.950 38.000 0.040 0.000 1.216 128 I HN -0.013 nan 8.210 nan 0.000 0.442 129 E N 4.430 124.649 120.200 0.033 0.000 2.413 129 E HA 0.065 4.414 4.350 -0.002 0.000 0.263 129 E C -0.600 176.070 176.600 0.116 0.000 1.015 129 E CA -0.093 56.359 56.400 0.087 0.000 0.916 129 E CB 0.809 30.585 29.700 0.125 0.000 0.947 129 E HN 0.373 nan 8.360 nan 0.000 0.440 130 D N 1.311 121.775 120.400 0.106 0.000 2.419 130 D HA 0.010 4.649 4.640 -0.002 0.000 0.236 130 D C 0.409 176.667 176.300 -0.070 0.000 1.165 130 D CA 0.060 54.116 54.000 0.092 0.000 0.882 130 D CB 0.487 41.307 40.800 0.032 0.000 1.201 130 D HN 0.240 nan 8.370 nan 0.000 0.443 131 L N 2.262 123.369 121.223 -0.195 0.000 2.578 131 L HA -0.067 4.272 4.340 -0.002 0.000 0.279 131 L C 0.913 177.728 176.870 -0.092 0.000 1.227 131 L CA 0.676 55.412 54.840 -0.174 0.000 0.900 131 L CB 0.047 42.046 42.059 -0.101 0.000 1.144 131 L HN 0.223 nan 8.230 nan 0.000 0.496 132 H N 5.464 124.473 119.070 -0.102 0.000 2.562 132 H HA 0.451 5.006 4.556 -0.002 0.000 0.314 132 H C -0.328 174.934 175.328 -0.110 0.000 1.079 132 H CA -0.391 55.605 56.048 -0.087 0.000 1.349 132 H CB 1.436 31.143 29.762 -0.091 0.000 1.432 132 H HN 0.424 nan 8.280 nan 0.000 0.479 133 I N 3.845 124.358 120.570 -0.095 0.000 2.468 133 I HA 0.135 4.304 4.170 -0.002 0.000 0.284 133 I C -0.466 175.513 176.117 -0.230 0.000 1.038 133 I CA -0.669 60.471 61.300 -0.267 0.000 1.083 133 I CB 2.033 39.857 38.000 -0.294 0.000 1.223 133 I HN 0.223 nan 8.210 nan 0.000 0.443 134 V N 6.325 126.096 119.914 -0.238 0.000 2.315 134 V HA 0.330 4.449 4.120 -0.002 0.000 0.265 134 V C 0.381 176.371 176.094 -0.174 0.000 1.019 134 V CA -0.628 61.589 62.300 -0.139 0.000 0.824 134 V CB 0.848 32.642 31.823 -0.047 0.000 1.072 134 V HN 0.684 nan 8.190 nan 0.000 0.448 135 R N 4.598 124.947 120.500 -0.251 0.000 2.585 135 R HA 0.125 4.464 4.340 -0.002 0.000 0.275 135 R C -1.216 174.963 176.300 -0.202 0.000 1.018 135 R CA -0.638 55.290 56.100 -0.287 0.000 1.072 135 R CB 0.678 30.880 30.300 -0.164 0.000 0.953 135 R HN 0.444 nan 8.270 nan 0.000 0.419 136 P HA -0.004 nan 4.420 nan 0.000 0.255 136 P C -0.730 176.335 177.300 -0.391 0.000 1.301 136 P CA 0.592 63.497 63.100 -0.325 0.000 0.817 136 P CB 0.440 31.924 31.700 -0.360 0.000 1.259 137 H N 0.342 119.292 119.070 -0.200 0.000 2.458 137 H HA 0.400 4.955 4.556 -0.002 0.000 0.330 137 H C -0.493 174.635 175.328 -0.332 0.000 1.111 137 H CA -0.249 55.727 56.048 -0.120 0.000 1.245 137 H CB 0.779 30.482 29.762 -0.099 0.000 1.456 137 H HN -0.052 nan 8.280 nan 0.000 0.488 138 F N 0.626 120.683 119.950 0.179 0.000 2.556 138 F HA 0.600 5.126 4.527 -0.002 0.000 0.314 138 F C -0.029 175.807 175.800 0.060 0.000 1.106 138 F CA -0.697 57.372 58.000 0.116 0.000 0.911 138 F CB 2.002 41.092 39.000 0.151 0.000 1.190 138 F HN 0.617 nan 8.300 nan 0.000 0.448 139 A N 1.250 124.148 122.820 0.130 0.000 2.587 139 A HA 0.861 5.180 4.320 -0.002 0.000 0.293 139 A C -1.059 176.465 177.584 -0.100 0.000 1.087 139 A CA -0.708 51.328 52.037 -0.001 0.000 0.692 139 A CB 2.137 21.110 19.000 -0.044 0.000 1.291 139 A HN 0.686 nan 8.150 nan 0.000 0.407 140 T N -0.436 114.004 114.554 -0.191 0.000 2.841 140 T HA 0.792 5.141 4.350 -0.002 0.000 0.296 140 T C -1.051 173.503 174.700 -0.242 0.000 1.166 140 T CA -0.104 61.856 62.100 -0.233 0.000 1.007 140 T CB 1.811 70.449 68.868 -0.382 0.000 1.253 140 T HN 0.882 nan 8.240 nan 0.000 0.511 141 T N 1.660 116.072 114.554 -0.237 0.000 2.912 141 T HA 0.661 5.010 4.350 -0.002 0.000 0.299 141 T C -1.198 173.322 174.700 -0.299 0.000 1.052 141 T CA -0.507 61.426 62.100 -0.279 0.000 0.996 141 T CB 1.529 70.241 68.868 -0.261 0.000 1.070 141 T HN 0.527 nan 8.240 nan 0.000 0.465 142 V N 2.888 122.519 119.914 -0.471 0.000 2.540 142 V HA 0.875 4.994 4.120 -0.002 0.000 0.302 142 V C -0.241 175.326 176.094 -0.878 0.000 1.035 142 V CA -0.743 61.162 62.300 -0.658 0.000 0.873 142 V CB 1.657 32.959 31.823 -0.868 0.000 0.992 142 V HN 1.114 nan 8.190 nan 0.000 0.428 143 S N 3.403 118.799 115.700 -0.506 0.000 2.596 143 S HA 0.732 5.201 4.470 -0.002 0.000 0.270 143 S C -1.594 173.150 174.600 0.241 0.000 1.155 143 S CA -0.783 57.337 58.200 -0.133 0.000 0.827 143 S CB 1.981 65.141 63.200 -0.065 0.000 1.130 143 S HN 0.669 nan 8.310 nan 0.000 0.467 144 Y N 1.165 121.643 120.300 0.297 0.000 2.338 144 Y HA 0.442 4.991 4.550 -0.002 0.000 0.328 144 Y C 0.062 176.065 175.900 0.172 0.000 0.965 144 Y CA -0.269 57.989 58.100 0.262 0.000 1.208 144 Y CB 0.720 39.319 38.460 0.231 0.000 1.132 144 Y HN 1.030 nan 8.280 nan 0.000 0.469 145 E N 4.137 124.218 120.200 -0.198 0.000 2.360 145 E HA -0.286 4.063 4.350 -0.002 0.000 0.238 145 E C 1.046 177.660 176.600 0.023 0.000 1.186 145 E CA 0.954 57.289 56.400 -0.107 0.000 0.719 145 E CB -1.261 28.370 29.700 -0.114 0.000 1.236 145 E HN 1.217 nan 8.360 nan 0.000 0.386 146 G N -0.164 108.654 108.800 0.030 0.000 2.175 146 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.244 146 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.244 146 G C -0.090 174.843 174.900 0.054 0.000 0.982 146 G CA 0.093 45.212 45.100 0.032 0.000 0.641 146 G HN 0.310 nan 8.290 nan 0.000 0.527 147 N N 1.957 120.725 118.700 0.113 0.000 2.485 147 N HA 0.343 5.082 4.740 -0.002 0.000 0.243 147 N C -0.040 175.568 175.510 0.162 0.000 0.987 147 N CA 0.079 53.212 53.050 0.137 0.000 0.940 147 N CB 1.129 39.727 38.487 0.186 0.000 1.122 147 N HN 0.182 nan 8.380 nan 0.000 0.509 148 T N 2.175 116.769 114.554 0.067 0.000 2.928 148 T HA 0.057 4.406 4.350 -0.002 0.000 0.305 148 T C 1.048 175.804 174.700 0.092 0.000 1.035 148 T CA 0.308 62.398 62.100 -0.016 0.000 1.145 148 T CB 0.036 68.863 68.868 -0.068 0.000 0.963 148 T HN 0.544 nan 8.240 nan 0.000 0.545 149 F N 1.235 121.140 119.950 -0.075 0.000 2.925 149 F HA 0.613 5.139 4.527 -0.002 0.000 0.359 149 F C -0.644 175.109 175.800 -0.078 0.000 1.038 149 F CA -0.880 57.098 58.000 -0.036 0.000 1.130 149 F CB 0.435 39.424 39.000 -0.019 0.000 1.093 149 F HN 0.370 nan 8.300 nan 0.000 0.561 150 L N 1.862 122.727 121.223 -0.597 0.000 2.505 150 L HA 0.594 4.933 4.340 -0.002 0.000 0.266 150 L C -1.751 174.803 176.870 -0.525 0.000 0.954 150 L CA -0.361 54.106 54.840 -0.621 0.000 0.852 150 L CB 1.859 43.418 42.059 -0.834 0.000 1.282 150 L HN 0.168 nan 8.230 nan 0.000 0.403 154 F N 1.494 121.504 119.950 0.099 0.000 2.605 154 F HA 0.373 4.899 4.527 -0.002 0.000 0.320 154 F C -1.613 174.322 175.800 0.225 0.000 1.159 154 F CA -0.500 57.572 58.000 0.119 0.000 0.999 154 F CB 1.794 40.829 39.000 0.058 0.000 1.258 154 F HN 0.234 nan 8.300 nan 0.000 0.464 155 E N 5.273 125.223 120.200 -0.417 0.000 2.114 155 E HA 0.658 5.007 4.350 -0.002 0.000 0.266 155 E C -0.866 175.244 176.600 -0.816 0.000 0.896 155 E CA -0.824 55.336 56.400 -0.401 0.000 0.750 155 E CB 1.331 30.923 29.700 -0.179 0.000 1.121 155 E HN 0.845 nan 8.360 nan 0.000 0.413 156 A N 3.283 125.771 122.820 -0.553 0.000 2.511 156 A HA 0.138 4.457 4.320 -0.002 0.000 0.242 156 A C 0.956 178.401 177.584 -0.230 0.000 1.069 156 A CA 0.464 52.291 52.037 -0.350 0.000 0.763 156 A CB 0.292 19.363 19.000 0.118 0.000 1.001 156 A HN 0.802 nan 8.150 nan 0.000 0.498 157 T N -0.587 113.866 114.554 -0.168 0.000 2.975 157 T HA 0.545 4.894 4.350 -0.002 0.000 0.257 157 T C 0.613 175.287 174.700 -0.044 0.000 1.003 157 T CA 0.544 62.583 62.100 -0.101 0.000 0.932 157 T CB 0.149 68.960 68.868 -0.096 0.000 1.087 157 T HN 2.040 nan 8.240 nan 0.000 0.512 158 G N 0.302 109.092 108.800 -0.017 0.000 2.355 158 G HA2 0.444 4.403 3.960 -0.002 0.000 0.296 158 G HA3 0.444 4.403 3.960 -0.002 0.000 0.296 158 G C -1.351 173.559 174.900 0.017 0.000 1.507 158 G CA -0.823 44.278 45.100 0.001 0.000 0.823 158 G HN 0.130 nan 8.290 nan 0.000 0.569 159 S N -0.514 115.192 115.700 0.010 0.000 2.564 159 S HA 0.427 4.896 4.470 -0.002 0.000 0.278 159 S C 0.532 175.130 174.600 -0.002 0.000 1.333 159 S CA -0.128 58.075 58.200 0.005 0.000 1.048 159 S CB 0.428 63.629 63.200 0.000 0.000 0.900 159 S HN 0.433 nan 8.310 nan 0.000 0.505 160 I N 3.451 124.013 120.570 -0.013 0.000 2.315 160 I HA 0.341 4.509 4.170 -0.002 0.000 0.291 160 I C 0.656 176.756 176.117 -0.029 0.000 1.006 160 I CA -0.221 61.065 61.300 -0.023 0.000 1.265 160 I CB 1.025 39.000 38.000 -0.042 0.000 1.387 160 I HN 0.639 nan 8.210 nan 0.000 0.475 161 T N 1.517 116.059 114.554 -0.021 0.000 2.838 161 T HA 0.781 5.130 4.350 -0.002 0.000 0.292 161 T C 0.463 175.153 174.700 -0.017 0.000 1.113 161 T CA -0.162 61.926 62.100 -0.020 0.000 1.008 161 T CB 1.517 70.376 68.868 -0.014 0.000 1.259 161 T HN 0.955 nan 8.240 nan 0.000 0.520 162 G N 0.885 109.675 108.800 -0.015 0.000 2.634 162 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.309 162 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.309 162 G C 1.232 176.125 174.900 -0.012 0.000 1.265 162 G CA 2.264 47.357 45.100 -0.012 0.000 0.998 162 G HN 1.612 nan 8.290 nan 0.000 0.551 163 R N -0.754 119.741 120.500 -0.007 0.000 2.105 163 R HA -0.096 4.243 4.340 -0.002 0.000 0.239 163 R C 2.336 178.632 176.300 -0.007 0.000 1.135 163 R CA 2.735 58.832 56.100 -0.005 0.000 0.967 163 R CB -1.451 28.849 30.300 -0.000 0.000 0.861 163 R HN 0.731 nan 8.270 nan 0.000 0.442 164 D N 0.200 120.595 120.400 -0.009 0.000 2.144 164 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 164 D C 1.912 178.196 176.300 -0.027 0.000 0.978 164 D CA 1.352 55.346 54.000 -0.011 0.000 0.833 164 D CB -0.188 40.607 40.800 -0.009 0.000 0.961 164 D HN 0.309 nan 8.370 nan 0.000 0.470 165 L N 1.164 122.366 121.223 -0.034 0.000 2.156 165 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 165 L C 1.357 178.196 176.870 -0.052 0.000 1.095 165 L CA 1.648 56.455 54.840 -0.056 0.000 0.770 165 L CB -0.300 41.729 42.059 -0.050 0.000 0.914 165 L HN -0.169 nan 8.230 nan 0.000 0.439 166 D N -0.317 120.066 120.400 -0.029 0.000 2.149 166 D HA -0.079 4.560 4.640 -0.002 0.000 0.201 166 D C 2.179 178.474 176.300 -0.009 0.000 0.972 166 D CA 1.274 55.264 54.000 -0.018 0.000 0.835 166 D CB -0.013 40.782 40.800 -0.008 0.000 0.966 166 D HN 0.451 nan 8.370 nan 0.000 0.476 167 A N 1.020 123.836 122.820 -0.006 0.000 1.877 167 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 167 A C 2.189 179.783 177.584 0.016 0.000 1.186 167 A CA 0.985 53.029 52.037 0.011 0.000 0.620 167 A CB -0.762 18.246 19.000 0.014 0.000 0.822 167 A HN 0.199 nan 8.150 nan 0.000 0.443 168 L N -0.191 121.014 121.223 -0.030 0.000 2.017 168 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 168 L C 2.302 179.109 176.870 -0.105 0.000 1.073 168 L CA 2.202 56.982 54.840 -0.100 0.000 0.745 168 L CB -0.469 41.450 42.059 -0.233 0.000 0.894 168 L HN 0.343 nan 8.230 nan 0.000 0.432 169 K N -1.405 118.941 120.400 -0.089 0.000 2.103 169 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 169 K C 2.345 178.972 176.600 0.044 0.000 1.048 169 K CA 1.512 57.771 56.287 -0.046 0.000 0.930 169 K CB -0.302 32.176 32.500 -0.038 0.000 0.716 169 K HN 0.350 nan 8.250 nan 0.000 0.444 170 S N 0.753 116.482 115.700 0.049 0.000 2.395 170 S HA -0.168 4.301 4.470 -0.002 0.000 0.225 170 S C 2.075 176.741 174.600 0.111 0.000 1.027 170 S CA 0.983 59.222 58.200 0.066 0.000 0.965 170 S CB -0.021 63.206 63.200 0.044 0.000 0.812 170 S HN 0.311 nan 8.310 nan 0.000 0.482 171 Q N -0.920 118.979 119.800 0.165 0.000 2.096 171 Q HA -0.128 4.211 4.340 -0.002 0.000 0.204 171 Q C 1.300 177.458 176.000 0.264 0.000 0.982 171 Q CA 1.739 57.676 55.803 0.224 0.000 0.850 171 Q CB -0.199 28.729 28.738 0.316 0.000 0.901 171 Q HN 0.632 nan 8.270 nan 0.000 0.422 172 F N -0.351 119.595 119.950 -0.007 0.000 2.664 172 F HA 0.011 4.537 4.527 -0.002 0.000 0.296 172 F C 1.695 177.486 175.800 -0.015 0.000 1.125 172 F CA 0.088 58.081 58.000 -0.012 0.000 1.444 172 F CB -0.150 38.841 39.000 -0.014 0.000 1.114 172 F HN 0.157 nan 8.300 nan 0.000 0.576 173 L N -0.397 120.922 121.223 0.162 0.000 2.131 173 L HA 0.056 4.395 4.340 -0.002 0.000 0.206 173 L C 1.268 178.165 176.870 0.045 0.000 1.087 173 L CA 1.421 56.312 54.840 0.085 0.000 0.767 173 L CB -0.578 41.518 42.059 0.062 0.000 0.917 173 L HN 0.192 nan 8.230 nan 0.000 0.441 177 T N 2.024 116.575 114.554 -0.007 0.000 2.814 177 T HA 0.416 4.765 4.350 -0.002 0.000 0.297 177 T C 0.604 175.313 174.700 0.015 0.000 0.956 177 T CA 0.085 62.168 62.100 -0.029 0.000 1.123 177 T CB 0.653 69.475 68.868 -0.076 0.000 0.902 177 T HN 0.162 nan 8.240 nan 0.000 0.528 178 L N 2.711 123.914 121.223 -0.033 0.000 2.346 178 L HA 0.790 5.129 4.340 -0.002 0.000 0.276 178 L C 0.713 177.535 176.870 -0.080 0.000 1.006 178 L CA -0.692 54.140 54.840 -0.014 0.000 0.817 178 L CB 1.884 43.932 42.059 -0.019 0.000 1.272 178 L HN 0.782 nan 8.230 nan 0.000 0.421 179 G N 0.603 109.444 108.800 0.068 0.000 2.733 179 G HA2 0.538 4.497 3.960 -0.002 0.000 0.288 179 G HA3 0.538 4.497 3.960 -0.002 0.000 0.288 179 G C -2.701 172.474 174.900 0.460 0.000 1.373 179 G CA -0.298 44.873 45.100 0.119 0.000 0.895 179 G HN 0.497 nan 8.290 nan 0.000 0.479 180 W N 1.461 122.898 121.300 0.229 0.000 2.591 180 W HA 0.586 5.245 4.660 -0.002 0.000 0.311 180 W C -0.477 176.146 176.519 0.173 0.000 1.003 180 W CA -1.985 55.559 57.345 0.330 0.000 1.332 180 W CB 1.038 30.805 29.460 0.512 0.000 1.272 180 W HN 0.450 nan 8.180 nan 0.000 0.412 181 R N 5.062 125.829 120.500 0.446 0.000 2.242 181 R HA 0.234 4.573 4.340 -0.002 0.000 0.334 181 R C -1.618 174.809 176.300 0.212 0.000 1.071 181 R CA -0.225 56.006 56.100 0.217 0.000 0.922 181 R CB 0.338 30.724 30.300 0.142 0.000 1.023 181 R HN 0.444 nan 8.270 nan 0.000 0.458 182 Y N 5.983 126.217 120.300 -0.110 0.000 2.361 182 Y HA 0.435 4.983 4.550 -0.002 0.000 0.337 182 Y C -1.201 174.627 175.900 -0.119 0.000 0.965 182 Y CA -1.140 56.855 58.100 -0.176 0.000 1.091 182 Y CB 1.167 39.318 38.460 -0.515 0.000 1.182 182 Y HN 0.369 nan 8.280 nan 0.000 0.450 183 I N 8.729 129.122 120.570 -0.296 0.000 2.478 183 I HA 0.329 4.498 4.170 -0.002 0.000 0.287 183 I C -2.582 173.354 176.117 -0.303 0.000 1.042 183 I CA -2.497 58.708 61.300 -0.158 0.000 1.067 183 I CB 1.896 39.837 38.000 -0.097 0.000 1.233 183 I HN 0.465 nan 8.210 nan 0.000 0.431 184 P HA 0.158 nan 4.420 nan 0.000 0.274 184 P C -0.441 176.821 177.300 -0.064 0.000 1.237 184 P CA -0.517 62.556 63.100 -0.045 0.000 0.793 184 P CB 0.959 32.717 31.700 0.097 0.000 0.977 185 K N 0.484 120.855 120.400 -0.047 0.000 2.485 185 K HA 0.143 4.462 4.320 -0.002 0.000 0.277 185 K C -0.157 176.438 176.600 -0.008 0.000 0.990 185 K CA -0.346 55.924 56.287 -0.028 0.000 0.994 185 K CB 0.059 32.550 32.500 -0.016 0.000 0.906 185 K HN 0.223 nan 8.250 nan 0.000 0.488 186 V N 2.552 122.460 119.914 -0.010 0.000 2.439 186 V HA 0.115 4.234 4.120 -0.002 0.000 0.271 186 V C 1.335 177.429 176.094 0.001 0.000 1.040 186 V CA 0.738 63.037 62.300 -0.002 0.000 1.002 186 V CB 0.197 32.018 31.823 -0.004 0.000 1.000 186 V HN 1.123 nan 8.190 nan 0.000 0.477 187 G N 3.600 112.403 108.800 0.006 0.000 2.166 187 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.260 187 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.260 187 G C 0.195 175.099 174.900 0.007 0.000 0.986 187 G CA 0.497 45.601 45.100 0.007 0.000 0.683 187 G HN 1.638 nan 8.290 nan 0.000 0.527 188 A N -0.552 122.274 122.820 0.009 0.000 2.556 188 A HA 0.946 5.265 4.320 -0.002 0.000 0.294 188 A C -2.507 175.089 177.584 0.019 0.000 1.091 188 A CA -0.864 51.180 52.037 0.011 0.000 0.704 188 A CB 1.869 20.873 19.000 0.007 0.000 1.300 188 A HN 0.261 nan 8.150 nan 0.000 0.406 189 P HA 0.540 nan 4.420 nan 0.000 0.276 189 P C 0.540 177.869 177.300 0.048 0.000 1.252 189 P CA 1.183 64.305 63.100 0.038 0.000 0.802 189 P CB 0.993 32.713 31.700 0.033 0.000 1.035 190 G N -0.048 108.804 108.800 0.086 0.000 2.627 190 G HA2 0.229 4.188 3.960 -0.002 0.000 0.214 190 G HA3 0.229 4.188 3.960 -0.002 0.000 0.214 190 G C -0.939 173.993 174.900 0.054 0.000 1.331 190 G CA -0.289 44.874 45.100 0.106 0.000 0.891 190 G HN 0.716 nan 8.290 nan 0.000 0.539 191 A N -0.915 121.875 122.820 -0.050 0.000 2.317 191 A HA 0.806 5.125 4.320 -0.002 0.000 0.327 191 A C 0.784 178.247 177.584 -0.201 0.000 1.178 191 A CA 0.912 52.760 52.037 -0.315 0.000 0.817 191 A CB 1.650 20.358 19.000 -0.486 0.000 1.189 191 A HN 1.198 nan 8.150 nan 0.000 0.489 192 E N 0.972 121.034 120.200 -0.229 0.000 2.170 192 E HA 0.144 4.493 4.350 -0.002 0.000 0.191 192 E C -0.140 176.374 176.600 -0.144 0.000 0.981 192 E CA 0.849 57.164 56.400 -0.142 0.000 0.830 192 E CB 0.077 29.712 29.700 -0.108 0.000 0.775 192 E HN 0.583 nan 8.360 nan 0.000 0.470 193 L N -0.462 120.630 121.223 -0.218 0.000 2.493 193 L HA 0.552 4.891 4.340 -0.002 0.000 0.265 193 L C -1.705 175.044 176.870 -0.202 0.000 0.954 193 L CA -0.312 54.437 54.840 -0.152 0.000 0.844 193 L CB 2.295 44.293 42.059 -0.101 0.000 1.302 193 L HN -0.132 nan 8.230 nan 0.000 0.405 194 S N 4.547 120.206 115.700 -0.068 0.000 2.680 194 S HA 0.688 5.157 4.470 -0.002 0.000 0.262 194 S C -1.734 172.891 174.600 0.041 0.000 1.138 194 S CA -0.431 57.832 58.200 0.104 0.000 1.072 194 S CB 0.592 63.904 63.200 0.186 0.000 1.097 194 S HN 0.837 nan 8.310 nan 0.000 0.468 195 Q N 3.340 123.186 119.800 0.076 0.000 2.391 195 Q HA 0.541 4.880 4.340 -0.002 0.000 0.279 195 Q C -1.629 174.310 176.000 -0.102 0.000 1.028 195 Q CA -0.886 54.842 55.803 -0.126 0.000 0.836 195 Q CB 0.718 29.445 28.738 -0.019 0.000 1.414 195 Q HN 0.410 nan 8.270 nan 0.000 0.397 196 F N 0.595 120.567 119.950 0.037 0.000 2.389 196 F HA 0.588 5.114 4.527 -0.002 0.000 0.337 196 F C 0.143 175.947 175.800 0.007 0.000 1.112 196 F CA -0.562 57.452 58.000 0.023 0.000 1.192 196 F CB 1.456 40.370 39.000 -0.145 0.000 1.185 196 F HN 0.326 nan 8.300 nan 0.000 0.552 197 V N 3.496 123.574 119.914 0.274 0.000 2.760 197 V HA 0.426 4.545 4.120 -0.002 0.000 0.309 197 V C -1.212 174.947 176.094 0.109 0.000 1.077 197 V CA -0.843 61.542 62.300 0.143 0.000 0.910 197 V CB 2.231 34.136 31.823 0.136 0.000 1.008 197 V HN 0.560 nan 8.190 nan 0.000 0.424 198 L N 4.493 125.756 121.223 0.066 0.000 2.313 198 L HA 0.633 4.972 4.340 -0.002 0.000 0.283 198 L C -1.494 175.441 176.870 0.108 0.000 1.013 198 L CA -0.230 54.653 54.840 0.072 0.000 0.816 198 L CB 1.264 43.347 42.059 0.040 0.000 1.236 198 L HN 0.664 nan 8.230 nan 0.000 0.419 199 Y N 7.143 127.442 120.300 -0.002 0.000 2.555 199 Y HA 0.598 5.147 4.550 -0.002 0.000 0.326 199 Y C -2.516 173.375 175.900 -0.015 0.000 0.984 199 Y CA -3.320 54.774 58.100 -0.011 0.000 1.298 199 Y CB 0.942 39.391 38.460 -0.018 0.000 1.094 199 Y HN 0.544 nan 8.280 nan 0.000 0.500 200 P HA 0.193 nan 4.420 nan 0.000 0.276 200 P C -1.080 176.331 177.300 0.185 0.000 1.264 200 P CA 0.283 63.493 63.100 0.183 0.000 0.769 200 P CB 0.785 32.553 31.700 0.114 0.000 0.840 201 Q N 2.564 122.378 119.800 0.023 0.000 2.975 201 Q HA 0.861 5.200 4.340 -0.002 0.000 0.352 201 Q C -0.503 175.459 176.000 -0.064 0.000 0.817 201 Q CA -1.105 54.653 55.803 -0.075 0.000 0.830 201 Q CB 0.835 29.381 28.738 -0.320 0.000 1.346 201 Q HN 0.487 nan 8.270 nan 0.000 0.505 205 V N 2.926 122.833 119.914 -0.013 0.000 2.555 205 V HA 0.046 4.165 4.120 -0.002 0.000 0.286 205 V C 0.872 176.930 176.094 -0.060 0.000 1.044 205 V CA 0.560 62.820 62.300 -0.066 0.000 1.026 205 V CB 1.322 33.034 31.823 -0.184 0.000 0.981 205 V HN 0.690 nan 8.190 nan 0.000 0.480 206 E N 1.740 121.908 120.200 -0.053 0.000 2.206 206 E HA 0.109 4.457 4.350 -0.002 0.000 0.195 206 E C 0.637 177.207 176.600 -0.049 0.000 0.935 206 E CA 0.653 57.029 56.400 -0.041 0.000 0.875 206 E CB 0.679 30.364 29.700 -0.026 0.000 0.841 206 E HN 0.909 nan 8.360 nan 0.000 0.477 207 T N -1.998 112.520 114.554 -0.060 0.000 2.883 207 T HA 0.847 5.196 4.350 -0.002 0.000 0.301 207 T C -0.996 173.649 174.700 -0.091 0.000 1.158 207 T CA -0.728 61.335 62.100 -0.062 0.000 1.007 207 T CB 2.142 70.989 68.868 -0.036 0.000 1.186 207 T HN 0.040 nan 8.240 nan 0.000 0.499 208 A N 1.207 123.974 122.820 -0.088 0.000 2.589 208 A HA 0.771 5.090 4.320 -0.002 0.000 0.296 208 A C -1.315 176.233 177.584 -0.060 0.000 1.062 208 A CA -0.939 51.032 52.037 -0.111 0.000 0.686 208 A CB 1.506 20.402 19.000 -0.173 0.000 1.282 208 A HN 0.885 nan 8.150 nan 0.000 0.404 209 E N 0.136 120.311 120.200 -0.042 0.000 2.238 209 E HA 0.541 4.890 4.350 -0.002 0.000 0.267 209 E C -1.090 175.590 176.600 0.133 0.000 0.887 209 E CA -0.821 55.606 56.400 0.046 0.000 0.769 209 E CB 2.810 32.568 29.700 0.096 0.000 1.187 209 E HN 0.492 nan 8.360 nan 0.000 0.416 210 V N 1.615 121.613 119.914 0.140 0.000 2.837 210 V HA 0.893 5.012 4.120 -0.002 0.000 0.310 210 V C 0.155 176.353 176.094 0.174 0.000 1.059 210 V CA 0.482 62.894 62.300 0.187 0.000 1.004 210 V CB 1.383 33.257 31.823 0.085 0.000 1.045 210 V HN 0.828 nan 8.190 nan 0.000 0.465 211 G N 4.209 113.097 108.800 0.147 0.000 2.428 211 G HA2 0.342 4.301 3.960 -0.002 0.000 0.305 211 G HA3 0.342 4.301 3.960 -0.002 0.000 0.305 211 G C -1.654 173.155 174.900 -0.152 0.000 1.260 211 G CA -0.849 44.083 45.100 -0.280 0.000 0.853 211 G HN 0.617 nan 8.290 nan 0.000 0.480 212 K N 0.245 120.448 120.400 -0.328 0.000 2.293 212 K HA 0.575 4.894 4.320 -0.002 0.000 0.267 212 K C -0.010 176.585 176.600 -0.009 0.000 1.010 212 K CA -0.319 55.910 56.287 -0.096 0.000 0.875 212 K CB 1.728 34.176 32.500 -0.087 0.000 1.106 212 K HN 0.672 nan 8.250 nan 0.000 0.450 213 G N 0.912 109.797 108.800 0.142 0.000 2.400 213 G HA2 0.542 4.501 3.960 -0.002 0.000 0.333 213 G HA3 0.542 4.501 3.960 -0.002 0.000 0.333 213 G C -0.747 174.221 174.900 0.114 0.000 1.143 213 G CA -0.474 44.760 45.100 0.223 0.000 0.914 213 G HN 0.541 nan 8.290 nan 0.000 0.480 214 S N -0.193 115.556 115.700 0.081 0.000 2.607 214 S HA 0.822 5.291 4.470 -0.002 0.000 0.273 214 S C -0.820 173.755 174.600 -0.042 0.000 1.148 214 S CA -0.818 57.390 58.200 0.013 0.000 0.833 214 S CB 1.664 64.856 63.200 -0.013 0.000 1.130 214 S HN 1.537 nan 8.310 nan 0.000 0.470 215 L N -1.353 119.803 121.223 -0.111 0.000 2.469 215 L HA 0.862 5.201 4.340 -0.002 0.000 0.256 215 L C -1.445 175.252 176.870 -0.290 0.000 1.006 215 L CA -0.879 53.819 54.840 -0.237 0.000 0.832 215 L CB 2.190 44.078 42.059 -0.286 0.000 1.421 215 L HN 0.918 nan 8.230 nan 0.000 0.410 216 K N 1.823 121.989 120.400 -0.389 0.000 2.581 216 K HA 0.430 4.749 4.320 -0.002 0.000 0.249 216 K C -2.040 174.331 176.600 -0.382 0.000 0.966 216 K CA -0.423 55.689 56.287 -0.291 0.000 0.811 216 K CB 1.422 33.825 32.500 -0.162 0.000 1.223 216 K HN 0.687 nan 8.250 nan 0.000 0.438 217 W N 1.910 123.190 121.300 -0.033 0.000 2.313 217 W HA 0.325 4.985 4.660 -0.001 0.000 0.328 217 W C 0.058 176.591 176.519 0.024 0.000 1.197 217 W CA -0.326 57.031 57.345 0.019 0.000 1.235 217 W CB 1.712 31.202 29.460 0.050 0.000 1.158 217 W HN 0.287 nan 8.180 nan 0.000 0.578 218 T N 2.601 117.340 114.554 0.308 0.000 2.809 218 T HA 0.212 4.561 4.350 -0.002 0.000 0.284 218 T C -0.462 174.371 174.700 0.221 0.000 0.992 218 T CA -0.893 61.329 62.100 0.203 0.000 0.957 218 T CB 0.817 69.759 68.868 0.123 0.000 0.942 218 T HN 0.289 nan 8.240 nan 0.000 0.439 219 E N 2.464 122.760 120.200 0.160 0.000 2.398 219 E HA 0.308 4.657 4.350 -0.002 0.000 0.263 219 E C -0.438 176.232 176.600 0.116 0.000 1.046 219 E CA -0.101 56.375 56.400 0.128 0.000 0.908 219 E CB 0.717 30.478 29.700 0.101 0.000 0.963 219 E HN 0.417 nan 8.360 nan 0.000 0.431 220 L N 1.555 122.844 121.223 0.110 0.000 2.333 220 L HA 0.393 4.732 4.340 -0.002 0.000 0.269 220 L C 0.484 177.401 176.870 0.078 0.000 1.010 220 L CA -0.933 53.964 54.840 0.096 0.000 0.818 220 L CB 1.989 44.097 42.059 0.083 0.000 1.306 220 L HN 0.631 nan 8.230 nan 0.000 0.430 221 T N -1.129 113.431 114.554 0.010 0.000 2.902 221 T HA 0.522 4.871 4.350 -0.002 0.000 0.280 221 T C -2.501 172.053 174.700 -0.243 0.000 0.992 221 T CA -1.855 60.177 62.100 -0.114 0.000 1.015 221 T CB 1.513 70.331 68.868 -0.083 0.000 1.044 221 T HN 0.200 nan 8.240 nan 0.000 0.520 225 S N 1.330 117.066 115.700 0.060 0.000 2.386 225 S HA 0.283 4.752 4.470 -0.002 0.000 0.152 225 S C -2.387 172.189 174.600 -0.041 0.000 1.511 225 S CA -1.285 56.857 58.200 -0.097 0.000 1.246 225 S CB 0.866 63.950 63.200 -0.193 0.000 1.338 225 S HN 0.036 nan 8.310 nan 0.000 0.409 226 P HA 0.034 nan 4.420 nan 0.000 0.220 226 P C 1.013 178.433 177.300 0.200 0.000 1.148 226 P CA 0.829 64.009 63.100 0.134 0.000 0.803 226 P CB 0.162 31.923 31.700 0.101 0.000 0.782 227 A N -0.967 121.853 122.820 0.001 0.000 2.220 227 A HA 0.075 4.394 4.320 -0.002 0.000 0.211 227 A C 1.886 179.351 177.584 -0.199 0.000 1.176 227 A CA 0.577 52.605 52.037 -0.014 0.000 0.834 227 A CB -0.276 18.706 19.000 -0.031 0.000 0.868 227 A HN 0.164 nan 8.150 nan 0.000 0.488 228 Q N -2.280 117.308 119.800 -0.353 0.000 2.089 228 Q HA 0.066 4.404 4.340 -0.002 0.000 0.227 228 Q C 1.260 176.859 176.000 -0.668 0.000 0.774 228 Q CA 0.228 55.670 55.803 -0.602 0.000 0.960 228 Q CB 0.120 28.610 28.738 -0.414 0.000 1.179 228 Q HN 0.839 nan 8.270 nan 0.000 0.460 229 Y N -0.099 119.968 120.300 -0.389 0.000 2.207 229 Y HA -0.314 4.234 4.550 -0.002 0.000 0.287 229 Y C 2.008 177.791 175.900 -0.196 0.000 1.156 229 Y CA 1.559 59.522 58.100 -0.229 0.000 1.182 229 Y CB -1.256 37.157 38.460 -0.078 0.000 0.979 229 Y HN 0.209 nan 8.280 nan 0.000 0.521 230 Y N -0.606 119.128 120.300 -0.943 0.000 2.293 230 Y HA -0.009 4.540 4.550 -0.002 0.000 0.291 230 Y C 2.089 177.784 175.900 -0.342 0.000 1.137 230 Y CA 0.642 58.383 58.100 -0.597 0.000 1.202 230 Y CB -1.165 36.882 38.460 -0.689 0.000 0.990 230 Y HN 0.176 nan 8.280 nan 0.000 0.537 231 I N 0.268 120.371 120.570 -0.777 0.000 2.142 231 I HA -0.248 3.921 4.170 -0.002 0.000 0.240 231 I C 2.364 178.285 176.117 -0.326 0.000 1.078 231 I CA 1.347 62.346 61.300 -0.502 0.000 1.343 231 I CB -0.593 37.081 38.000 -0.544 0.000 1.046 231 I HN 0.137 nan 8.210 nan 0.000 0.405 232 V N 1.454 121.212 119.914 -0.260 0.000 2.324 232 V HA -0.298 3.821 4.120 -0.002 0.000 0.250 232 V C 2.102 178.086 176.094 -0.183 0.000 1.060 232 V CA 2.116 64.317 62.300 -0.165 0.000 1.042 232 V CB -0.878 30.838 31.823 -0.179 0.000 0.650 232 V HN 0.460 nan 8.190 nan 0.000 0.450 233 N N -0.249 118.376 118.700 -0.125 0.000 2.270 233 N HA -0.074 4.665 4.740 -0.002 0.000 0.181 233 N C 2.080 177.538 175.510 -0.087 0.000 1.016 233 N CA 1.385 54.407 53.050 -0.046 0.000 0.870 233 N CB -0.329 38.190 38.487 0.052 0.000 0.979 233 N HN 0.376 nan 8.380 nan 0.000 0.431 234 S N 1.029 116.637 115.700 -0.153 0.000 2.356 234 S HA 0.036 4.504 4.470 -0.002 0.000 0.223 234 S C 2.047 176.496 174.600 -0.251 0.000 1.032 234 S CA 0.658 58.750 58.200 -0.179 0.000 1.005 234 S CB -0.240 62.720 63.200 -0.400 0.000 0.867 234 S HN 0.232 nan 8.310 nan 0.000 0.449 235 L N 1.150 122.121 121.223 -0.420 0.000 2.046 235 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 235 L C 2.771 179.290 176.870 -0.584 0.000 1.077 235 L CA 1.213 55.710 54.840 -0.572 0.000 0.747 235 L CB -0.692 40.762 42.059 -1.009 0.000 0.896 235 L HN 0.325 nan 8.230 nan 0.000 0.432 236 A N 0.008 122.519 122.820 -0.515 0.000 1.978 236 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 236 A C 2.467 180.023 177.584 -0.047 0.000 1.170 236 A CA 1.950 53.854 52.037 -0.221 0.000 0.636 236 A CB -0.620 18.384 19.000 0.007 0.000 0.810 236 A HN 0.547 nan 8.150 nan 0.000 0.448 237 S N -0.646 115.034 115.700 -0.033 0.000 2.489 237 S HA 0.160 4.629 4.470 -0.002 0.000 0.228 237 S C 0.585 175.237 174.600 0.087 0.000 0.995 237 S CA -0.071 58.159 58.200 0.049 0.000 0.934 237 S CB -0.599 62.647 63.200 0.077 0.000 0.771 237 S HN 0.374 nan 8.310 nan 0.000 0.522 238 L N 3.797 125.081 121.223 0.101 0.000 2.325 238 L HA 0.360 4.699 4.340 -0.002 0.000 0.284 238 L C -2.270 174.728 176.870 0.214 0.000 1.089 238 L CA -2.051 52.907 54.840 0.196 0.000 0.836 238 L CB 0.120 42.350 42.059 0.286 0.000 1.184 238 L HN 0.098 nan 8.230 nan 0.000 0.444 239 P HA 0.063 nan 4.420 nan 0.000 0.268 239 P C -0.306 177.094 177.300 0.167 0.000 1.205 239 P CA 0.027 63.208 63.100 0.135 0.000 0.771 239 P CB 0.814 32.580 31.700 0.110 0.000 0.858 240 I N 3.752 124.334 120.570 0.020 0.000 2.278 240 I HA 0.114 4.283 4.170 -0.002 0.000 0.296 240 I C 1.515 177.673 176.117 0.068 0.000 1.121 240 I CA -0.066 61.193 61.300 -0.067 0.000 1.267 240 I CB 0.097 37.911 38.000 -0.309 0.000 1.447 240 I HN 0.278 nan 8.210 nan 0.000 0.509 241 K N 4.543 125.043 120.400 0.165 0.000 2.211 241 K HA 0.173 4.492 4.320 -0.002 0.000 0.201 241 K C 0.752 177.419 176.600 0.112 0.000 1.052 241 K CA 0.507 56.868 56.287 0.123 0.000 0.973 241 K CB 0.433 33.010 32.500 0.129 0.000 0.766 241 K HN 0.445 nan 8.250 nan 0.000 0.466 242 R N 0.420 121.011 120.500 0.152 0.000 2.633 242 R HA 0.150 4.489 4.340 -0.002 0.000 0.256 242 R C -1.830 174.578 176.300 0.181 0.000 1.131 242 R CA -0.344 55.835 56.100 0.131 0.000 0.994 242 R CB 1.563 31.928 30.300 0.109 0.000 1.261 242 R HN -0.178 nan 8.270 nan 0.000 0.446 243 V N 3.993 123.996 119.914 0.148 0.000 2.427 243 V HA 0.140 4.259 4.120 -0.002 0.000 0.268 243 V C 1.362 177.542 176.094 0.143 0.000 1.046 243 V CA 0.434 62.838 62.300 0.174 0.000 0.970 243 V CB 1.099 33.005 31.823 0.139 0.000 1.001 243 V HN 1.012 nan 8.190 nan 0.000 0.476 244 T N 1.124 115.768 114.554 0.149 0.000 3.015 244 T HA 0.180 4.529 4.350 -0.002 0.000 0.250 244 T C 0.426 175.188 174.700 0.105 0.000 1.057 244 T CA 0.137 62.303 62.100 0.111 0.000 1.066 244 T CB 0.367 69.292 68.868 0.096 0.000 0.959 244 T HN 0.562 nan 8.240 nan 0.000 0.488 245 Q N -0.090 119.783 119.800 0.121 0.000 2.377 245 Q HA 0.633 4.971 4.340 -0.002 0.000 0.279 245 Q C -2.350 173.739 176.000 0.148 0.000 1.049 245 Q CA -0.985 54.892 55.803 0.124 0.000 0.825 245 Q CB 2.228 31.035 28.738 0.114 0.000 1.401 245 Q HN 0.353 nan 8.270 nan 0.000 0.404 246 A N 2.350 125.272 122.820 0.171 0.000 2.497 246 A HA 0.627 4.946 4.320 -0.002 0.000 0.280 246 A C -1.401 176.322 177.584 0.231 0.000 1.065 246 A CA -0.312 51.859 52.037 0.223 0.000 0.781 246 A CB 0.861 20.069 19.000 0.346 0.000 1.289 246 A HN 0.736 nan 8.150 nan 0.000 0.415 247 V N 0.147 120.073 119.914 0.020 0.000 2.925 247 V HA 0.905 5.024 4.120 -0.002 0.000 0.311 247 V C -1.216 174.632 176.094 -0.410 0.000 1.104 247 V CA -0.982 61.258 62.300 -0.099 0.000 0.954 247 V CB 1.780 33.599 31.823 -0.006 0.000 1.022 247 V HN 1.114 nan 8.190 nan 0.000 0.427 248 L N 5.130 126.060 121.223 -0.488 0.000 2.316 248 L HA 0.846 5.185 4.340 -0.002 0.000 0.280 248 L C -0.312 176.403 176.870 -0.259 0.000 1.006 248 L CA -0.288 54.248 54.840 -0.507 0.000 0.836 248 L CB 1.420 43.017 42.059 -0.770 0.000 1.221 248 L HN 1.037 nan 8.230 nan 0.000 0.418 249 V N 1.777 121.589 119.914 -0.170 0.000 2.715 249 V HA 0.764 4.883 4.120 -0.002 0.000 0.310 249 V C -0.557 175.499 176.094 -0.064 0.000 1.054 249 V CA -0.516 61.707 62.300 -0.129 0.000 0.928 249 V CB 1.985 33.702 31.823 -0.178 0.000 1.007 249 V HN 0.815 nan 8.190 nan 0.000 0.437 250 E N 1.957 122.124 120.200 -0.056 0.000 2.288 250 E HA 0.840 5.189 4.350 -0.002 0.000 0.268 250 E C 0.011 176.601 176.600 -0.016 0.000 0.885 250 E CA -0.270 56.120 56.400 -0.018 0.000 0.767 250 E CB 2.370 32.063 29.700 -0.010 0.000 1.220 250 E HN 1.240 nan 8.360 nan 0.000 0.427 251 G N 1.222 110.025 108.800 0.005 0.000 2.539 251 G HA2 0.333 4.292 3.960 -0.002 0.000 0.138 251 G HA3 0.333 4.292 3.960 -0.002 0.000 0.138 251 G C -1.453 173.449 174.900 0.004 0.000 1.148 251 G CA -0.646 44.455 45.100 0.001 0.000 1.057 251 G HN 0.545 nan 8.290 nan 0.000 0.511 252 R N -1.109 119.389 120.500 -0.004 0.000 2.781 252 R HA 0.856 5.195 4.340 -0.002 0.000 0.269 252 R C -1.150 175.126 176.300 -0.040 0.000 1.025 252 R CA -0.396 55.689 56.100 -0.024 0.000 0.914 252 R CB 1.624 31.907 30.300 -0.027 0.000 1.236 252 R HN 1.565 nan 8.270 nan 0.000 0.465 253 A N 1.561 124.332 122.820 -0.082 0.000 2.414 253 A HA 0.727 5.045 4.320 -0.002 0.000 0.306 253 A C -0.947 176.584 177.584 -0.088 0.000 1.054 253 A CA -0.981 50.996 52.037 -0.101 0.000 0.724 253 A CB 1.308 20.193 19.000 -0.191 0.000 1.267 253 A HN 0.648 nan 8.150 nan 0.000 0.418 254 I N 3.068 123.602 120.570 -0.061 0.000 2.493 254 I HA 0.302 4.471 4.170 -0.002 0.000 0.279 254 I C -1.071 175.029 176.117 -0.029 0.000 1.045 254 I CA -0.047 61.228 61.300 -0.042 0.000 1.106 254 I CB 1.174 39.157 38.000 -0.028 0.000 1.216 254 I HN 0.446 nan 8.210 nan 0.000 0.459 255 L N 5.574 126.783 121.223 -0.024 0.000 2.329 255 L HA 0.575 4.914 4.340 -0.002 0.000 0.279 255 L C 0.230 177.127 176.870 0.044 0.000 1.014 255 L CA -0.845 54.008 54.840 0.022 0.000 0.814 255 L CB 1.552 43.622 42.059 0.018 0.000 1.257 255 L HN 0.501 nan 8.230 nan 0.000 0.424 256 R N 2.476 123.015 120.500 0.066 0.000 2.419 256 R HA 0.409 4.748 4.340 -0.002 0.000 0.305 256 R C 0.316 176.619 176.300 0.005 0.000 1.242 256 R CA -0.321 55.791 56.100 0.019 0.000 1.105 256 R CB 0.606 30.908 30.300 0.003 0.000 1.116 256 R HN 0.751 nan 8.270 nan 0.000 0.523 260 A N 1.160 123.815 122.820 -0.276 0.000 2.445 260 A HA 0.728 5.047 4.320 -0.002 0.000 0.242 260 A C 0.615 178.132 177.584 -0.112 0.000 1.075 260 A CA 0.408 52.284 52.037 -0.269 0.000 0.777 260 A CB 0.185 18.879 19.000 -0.510 0.000 1.013 260 A HN 0.976 nan 8.150 nan 0.000 0.493 261 R N 0.710 121.178 120.500 -0.054 0.000 2.668 261 R HA 0.580 4.919 4.340 -0.002 0.000 0.272 261 R C -1.858 174.445 176.300 0.006 0.000 1.019 261 R CA -0.803 55.287 56.100 -0.017 0.000 0.894 261 R CB 0.893 31.193 30.300 -0.000 0.000 1.228 261 R HN 0.341 nan 8.270 nan 0.000 0.460 262 V N 3.958 123.880 119.914 0.013 0.000 2.637 262 V HA 0.229 4.348 4.120 -0.002 0.000 0.296 262 V C 0.759 176.873 176.094 0.034 0.000 1.046 262 V CA -0.122 62.196 62.300 0.029 0.000 1.066 262 V CB 0.747 32.585 31.823 0.025 0.000 0.968 262 V HN 0.681 nan 8.190 nan 0.000 0.483 263 I N 2.435 123.024 120.570 0.030 0.000 2.646 263 I HA 0.939 5.108 4.170 -0.002 0.000 0.299 263 I C -0.372 175.819 176.117 0.123 0.000 1.036 263 I CA -0.575 60.745 61.300 0.033 0.000 1.074 263 I CB 2.146 40.080 38.000 -0.110 0.000 1.258 263 I HN 0.834 nan 8.210 nan 0.000 0.430 264 E N 0.000 120.373 120.200 0.289 0.000 2.725 264 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 264 E CA 0.000 56.624 56.400 0.373 0.000 0.976 264 E CB 0.000 29.801 29.700 0.168 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440